3-(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: 385535
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: c1ccc(cn1)c1nc2CCNCCc2c(n1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H21N7/c1-2-13(10-21-6-1)18-23-17-4-8-20-7-3-15(17)19(24-18)26-9-5-16-14(12-26)11-22-25-16/h1-2,6,10-11,20H,3-5,7-9,12H2,(H,22,25)
• InChIKey: GUVCOSKJFVQVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(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: 3-(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-3-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): -1.2556486
• LogD (pH = 7.4): -0.061472043
• Log P: 2.0393372
• 摩尔折射率: 112.4852 cm^3
• 极化性: 38.17413 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: 0.44
• LOG S: -1.1
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 2