N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 560295
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)NCc1occc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)NCc1ccco1
• InChI: InChI=1S/C16H20N4O3/c1-11-18-14-6-8-20(7-5-13(14)15(21)19(11)2)16(22)17-10-12-4-3-9-23-12/h3-4,9H,5-8,10H2,1-2H3,(H,17,22)
• InChIKey: DPDRPKNDHFKIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(2-furylmethyl)-2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.537017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5377809
• LogD (pH = 7.4): -0.5377767
• Log P: -0.53777665
• 摩尔折射率: 85.675 cm^3
• 极化性: 31.9267 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: -0.002
• LOG S: -2.81
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 2