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

• ChemBase编号: 865812
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)c2cnc(nc2)c2ccncc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C20H19N5O3/c26-19(16-4-11-28-14-16)24-7-1-8-25(10-9-24)20(27)17-12-22-18(23-13-17)15-2-5-21-6-3-15/h2-6,11-14H,1,7-10H2
• InChIKey: MOFSXNPXVYACAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(furan-3-carbonyl)-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• 别名: 1-(3-furoyl)-4-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53426945
• LogD (pH = 7.4): 0.53618926
• Log P: 0.5362138
• 摩尔折射率: 113.2189 cm^3
• 极化性: 38.56382 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.81
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3