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

• ChemBase ID: 600247
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1n(ccn1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C18H25N7O/c1-19-18-21-14-5-9-24(12-15-20-6-10-23(15)2)11-13(14)16(22-18)17(26)25-7-3-4-8-25/h6,10H,3-5,7-9,11-12H2,1-2H3,(H,19,21,22)
• InChIKey: XAXABUMBLZADMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-[(1-methyl-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-methylimidazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: N-methyl-6-[(1-methyl-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): -0.39168063
• LogD (pH = 7.4): 0.18437175
• Log P: 0.20489413
• Molar Refractivity: 101.9685 cm^3
• Polarizability: 37.272007 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.33
• LOG S: -1.97
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4