2-chloro-3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 411931
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(c(=O)n2c(nc1Cl)c(ccc2)C)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Clc1nc2c(C)cccn2c(=O)c1CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H20ClN5O/c1-12-4-3-8-24-17(12)21-16(19)14(18(24)25)10-23(13-5-6-13)11-15-20-7-9-22(15)2/h3-4,7-9,13H,5-6,10-11H2,1-2H3
• InChIKey: KHQZBVTUYSCYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-3-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1116681
• LogD (pH = 7.4): 1.7705051
• Log P: 1.7948639
• 摩尔折射率: 108.9973 cm^3
• 极化性: 37.09583 Å^3
• 极化表面积: 53.73 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.64
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5