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

• ChemBase编号: 433527
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)18-14-24(11-6-10-23(18)13-17-8-9-17)21(26)20-16(3)22-19-7-4-5-12-25(19)20/h4-5,7,12,15,17-18H,6,8-11,13-14H2,1-3H3
• InChIKey: AUPSQAIXUWFFFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3050772
• LogD (pH = 7.4): 0.071522966
• Log P: 2.10064
• 摩尔折射率: 105.5491 cm^3
• 极化性: 40.05903 Å^3
• 极化表面积: 40.85 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: 3.28
• LOG S: -4.59
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4