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

• ChemBase编号: 708857
• 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)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1c(Cl)nc2n(c1=O)cccc2C
• InChI: InChI=1S/C18H20ClN5O/c1-12-4-3-7-24-17(12)21-16(19)15(18(24)25)11-23(14-5-6-14)10-13-8-20-22(2)9-13/h3-4,7-9,14H,5-6,10-11H2,1-2H3
• InChIKey: PRADUYIZIJEIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-3-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-3-({cyclopropyl[(1-methyl-1H-pyrazol-4-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): 0.8448086
• LogD (pH = 7.4): 1.9696857
• Log P: 2.0443516
• 摩尔折射率: 120.7222 cm^3
• 极化性: 37.088425 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: 2.02
• LOG S: -3.53
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5