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

• ChemBase ID: 769444
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1n(ccn1)CCC)C(=O)N1CCCC1
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N7O/c1-3-8-26-12-7-22-17(26)14-25-11-6-16-15(13-25)18(24-20(21-2)23-16)19(28)27-9-4-5-10-27/h7,12H,3-6,8-11,13-14H2,1-2H3,(H,21,23,24)
• InChIKey: XQPUGMHTSAXZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-6-[(1-propylimidazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: N-methyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49580154
• LogD (pH = 7.4): 1.0645003
• Log P: 1.0842245
• Molar Refractivity: 111.2411 cm^3
• Polarizability: 40.945 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -3.08
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6