2,3-dimethyl-7-[2-(1H-pyrrol-1-yl)acetyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 523677
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Cn1cccc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Cn1cccc1
• InChI: InChI=1S/C16H20N4O2/c1-12-17-14-6-10-20(9-5-13(14)16(22)18(12)2)15(21)11-19-7-3-4-8-19/h3-4,7-8H,5-6,9-11H2,1-2H3
• InChIKey: YRVFERDGOQCZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[2-(1H-pyrrol-1-yl)acetyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[2-(pyrrol-1-yl)acetyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(1H-pyrrol-1-ylacetyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23450992
• LogD (pH = 7.4): -0.23449214
• Log P: -0.23449191
• 摩尔折射率: 84.2525 cm^3
• 极化性: 31.594547 Å^3
• 极化表面积: 57.91 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: 3
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.55
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2