5-{2-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 477348
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)CC1NC(=O)CC1)CC2)N(C)C
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H23N5O3/c1-20(2)16-18-12-6-8-21(7-5-11(12)15(24)19-16)14(23)9-10-3-4-13(22)17-10/h10H,3-9H2,1-2H3,(H,17,22)(H,18,19,24)
• InChIKey: RCABWENQYHSUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 2-(dimethylamino)-7-[(5-oxopyrrolidin-2-yl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.015817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8009492
• LogD (pH = 7.4): -1.7645159
• Log P: -1.7545968
• 摩尔折射率: 89.1379 cm^3
• 极化性: 33.343605 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.39
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3