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

• ChemBase编号: 384498
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: c12c(ncnc1CCN(c1c(C#N)cccn1)CC2)NCc1cnccc1
• Canonical SMILES: N#Cc1cccnc1N1CCc2c(CC1)c(ncn2)NCc1cccnc1
• InChI: InChI=1S/C20H19N7/c21-11-16-4-2-8-23-20(16)27-9-5-17-18(6-10-27)25-14-26-19(17)24-13-15-3-1-7-22-12-15/h1-4,7-8,12,14H,5-6,9-10,13H2,(H,24,25,26)
• InChIKey: KMEYJRODPAXGGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.256367
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7184918
• LogD (pH = 7.4): 2.0421164
• Log P: 2.0475433
• 摩尔折射率: 106.0915 cm^3
• 极化性: 38.358784 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.21
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4