N,N-dimethyl-7-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 731696
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H23N7O/c1-22(2)16-11-4-7-24(9-14(11)18-10-19-16)17(25)15-12-8-23(3)6-5-13(12)20-21-15/h10H,4-9H2,1-3H3,(H,20,21)
• InChIKey: PXYXEJLOBFZAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.873837
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3373029
• LogD (pH = 7.4): 0.09085772
• Log P: 0.25868204
• 摩尔折射率: 98.8918 cm^3
• 极化性: 35.502758 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.67
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2