4-(cyclopropylmethyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 434730
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)16-12-23(10-7-17(26)25(16)11-15-5-6-15)19(27)18-14(3)22-20-21-8-4-9-24(18)20/h4,8-9,13,15-16H,5-7,10-12H2,1-3H3
• InChIKey: BSQUBIUAIWDLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42511064
• LogD (pH = 7.4): 0.4251858
• Log P: 0.42518675
• 摩尔折射率: 103.9174 cm^3
• 极化性: 38.88767 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4