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

• ChemBase编号: 556779
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)18-13-23(10-9-20(26)25(18)11-16-7-8-16)21(27)17-12-24-15(3)5-4-6-19(24)22-17/h4-6,12,14,16,18H,7-11,13H2,1-3H3
• InChIKey: SCXXZECMWQLJOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9064912
• LogD (pH = 7.4): 1.9114184
• Log P: 1.9114816
• 摩尔折射率: 105.3729 cm^3
• 极化性: 39.74849 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4