6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 447312
• Molecular Formular: C21H31N7O
• Molecular Mass: 397.51714
• Monoisotopic Mass: 397.25900865
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H31N7O/c1-5-28-15(3)16(14(2)25-28)12-26-11-8-18-17(13-26)19(24-21(22-4)23-18)20(29)27-9-6-7-10-27/h5-13H2,1-4H3,(H,22,23,24)
• InChIKey: WVIWTNWDOQJHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061829
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.012485036
• LogD (pH = 7.4): 1.0748014
• Log P: 1.1421212
• Molar Refractivity: 128.1832 cm^3
• Polarizability: 42.61902 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -3.02
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5