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

• ChemBase编号: 379832
• 分子式: C20H22ClN3OS
• 平均质量: 387.92618
• 单一同位素质量: 387.11721102
• SMILES: n12c(nc(c(c1=O)CN(CCCSc1ccccc1)C)Cl)c(ccc2)C
• Canonical SMILES: CN(Cc1c(Cl)nc2n(c1=O)cccc2C)CCCSc1ccccc1
• InChI: InChI=1S/C20H22ClN3OS/c1-15-8-6-12-24-19(15)22-18(21)17(20(24)25)14-23(2)11-7-13-26-16-9-4-3-5-10-16/h3-6,8-10,12H,7,11,13-14H2,1-2H3
• InChIKey: BNQZLNHBTBJXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-9-methyl-3-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-9-methyl-3-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)pyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-9-methyl-3-({methyl[3-(phenylthio)propyl]amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5111055
• LogD (pH = 7.4): 3.2474792
• Log P: 3.8125737
• 摩尔折射率: 121.7575 cm^3
• 极化性: 42.275375 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.18
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 7