1-(3-methylpyridin-4-yl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 328816
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H22N6O/c1-16-12-23-7-5-19(16)26-8-3-9-27(11-10-26)21(28)18-14-24-20(25-15-18)17-4-2-6-22-13-17/h2,4-7,12-15H,3,8-11H2,1H3
• InChIKey: INPMYUABLXWDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5552665
• LogD (pH = 7.4): 0.6277994
• Log P: 1.5758429
• 摩尔折射率: 119.1466 cm^3
• 极化性: 40.832394 Å^3
• 极化表面积: 75.11 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: 0
• Log P: 0.58
• LOG S: -2.42
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3