4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 552932
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(N2CCc3c(C2)c[nH]n3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H21N7O/c21-18(28)12-1-3-13(4-2-12)19-24-17-10-22-7-5-15(17)20(25-19)27-8-6-16-14(11-27)9-23-26-16/h1-4,9,22H,5-8,10-11H2,(H2,21,28)(H,23,26)
• InChIKey: IFHHOCGBHJBRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-[4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.930869
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6884107
• LogD (pH = 7.4): 1.0673767
• Log P: 1.8599966
• 摩尔折射率: 119.0211 cm^3
• 极化性: 40.138363 Å^3
• 极化表面积: 112.82 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: 0.07
• LOG S: -3.31
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 3