2-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 584393
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: n12c(nc(c(c1=O)CN1Cc3n(cnc3)CCC1)Cl)c(ccc2)C
• Canonical SMILES: Clc1nc2c(C)cccn2c(=O)c1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H18ClN5O/c1-12-4-2-7-23-16(12)20-15(18)14(17(23)24)10-21-5-3-6-22-11-19-8-13(22)9-21/h2,4,7-8,11H,3,5-6,9-10H2,1H3
• InChIKey: XDBXHEDZWHXVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.95
• 极化表面积: 55.43 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9502519
• LogD (pH = 7.4): 0.8281513
• Log P: 1.0645689
• 摩尔折射率: 105.233 cm^3
• 极化性: 35.258728 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 2