4-(cyclopropylmethyl)-1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 739216
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1c(C)nc2n1cc(C)cc2)C
• InChI: InChI=1S/C22H30N4O2/c1-14(2)18-13-24(10-9-20(27)25(18)12-17-6-7-17)22(28)21-16(4)23-19-8-5-15(3)11-26(19)21/h5,8,11,14,17-18H,6-7,9-10,12-13H2,1-4H3
• InChIKey: WNXKRFRSFBFALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-3-isopropyl-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): 1.7703054
• LogD (pH = 7.4): 1.8891004
• Log P: 1.8908627
• 摩尔折射率: 110.1054 cm^3
• 极化性: 41.50964 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: 2.74
• LOG S: -4.33
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4