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

• ChemBase编号: 785216
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: n12c(nc(c(c1=O)CN(Cc1n(cnn1)C(C)C)C)Cl)c(ccc2)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1c(Cl)nc2n(c1=O)cccc2C
• InChI: InChI=1S/C17H21ClN6O/c1-11(2)24-10-19-21-14(24)9-22(4)8-13-15(18)20-16-12(3)6-5-7-23(16)17(13)25/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: AHNOCGKFQVTFHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.955895
• LogD (pH = 7.4): 1.1393108
• Log P: 1.1422307
• 摩尔折射率: 111.1697 cm^3
• 极化性: 36.959724 Å^3
• 极化表面积: 66.62 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.69
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5