3-[({2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methyl)(methyl)amino]-N-methylbutanamide

• ChemBase编号: 388234
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(c(=O)n2c(nc1Cl)c(ccc2)C)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1c(Cl)nc2n(c1=O)cccc2C)C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-10-6-5-7-21-15(10)19-14(17)12(16(21)23)9-20(4)11(2)8-13(22)18-3/h5-7,11H,8-9H2,1-4H3,(H,18,22)
• InChIKey: CELQUYUWIQSREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methyl)(methyl)amino]-N-methylbutanamide
• IUPAC传统名: 3-[({2-chloro-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl}methyl)(methyl)amino]-N-methylbutanamide
• 别名: 3-[[(2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methyl](methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.03349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.377673
• LogD (pH = 7.4): 0.36909962
• Log P: 0.9747584
• 摩尔折射率: 101.9167 cm^3
• 极化性: 34.562695 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.15
• LOG S: -2.64
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5