2-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine

• ChemBase编号: 483321
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: c1ccc(nc1)c1nc2CCNCCc2c(n1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H21N7/c1-2-7-21-17(3-1)18-23-16-5-9-20-8-4-14(16)19(24-18)26-10-6-15-13(12-26)11-22-25-15/h1-3,7,11,20H,4-6,8-10,12H2,(H,22,25)
• InChIKey: LKRAHPJWISQRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine
• IUPAC传统名: 2-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine
• 别名: 2-pyridin-2-yl-4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 14.777154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.85315335
• LogD (pH = 7.4): 0.34208143
• Log P: 2.4264503
• 摩尔折射率: 112.1132 cm^3
• 极化性: 38.180714 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 0.43
• LOG S: -1.09
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 2