5-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 710160
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c12c([nH]nc2CCN(c2nc(nc3c2CCNC3)N(C)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C17H24N8O/c1-18-16(26)14-11-9-25(7-5-12(11)22-23-14)15-10-4-6-19-8-13(10)20-17(21-15)24(2)3/h19H,4-9H2,1-3H3,(H,18,26)(H,22,23)
• InChIKey: CWXCPVZZHPIGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.402509
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.01247
• LogD (pH = 7.4): -0.2933479
• Log P: 0.13592868
• 摩尔折射率: 102.7588 cm^3
• 极化性: 36.5798 Å^3
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.22
• LOG S: -2.07
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 3