4-(cyclopropylmethyl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 674461
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc2n(c1)cc(cc2)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)19-14-23(9-8-21(26)25(19)11-17-5-6-17)12-18-13-24-10-16(3)4-7-20(24)22-18/h4,7,10,13,15,17,19H,5-6,8-9,11-12,14H2,1-3H3
• InChIKey: GERNWONTAXNLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-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): 0.84322685
• LogD (pH = 7.4): 2.3264513
• Log P: 2.5643675
• 摩尔折射率: 104.7851 cm^3
• 极化性: 40.264576 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.36
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5