5-{[({2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 554190
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(c(=O)n2c(nc1Cl)c(ccc2)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: CC(N(Cc1c(Cl)nc2n(c1=O)cccc2C)CC1CCC(=O)N1)C
• InChI: InChI=1S/C18H23ClN4O2/c1-11(2)22(9-13-6-7-15(24)20-13)10-14-16(19)21-17-12(3)5-4-8-23(17)18(14)25/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,20,24)
• InChIKey: HPJJCOYFHYBORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[({2-chloro-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl}methyl)(isopropyl)amino]methyl}pyrrolidin-2-one
• 别名: 2-chloro-3-({isopropyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 13.62606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6322323
• LogD (pH = 7.4): 1.0604821
• Log P: 1.5084697
• 摩尔折射率: 109.1215 cm^3
• 极化性: 37.513165 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: 0.84
• LOG S: -2.56
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5