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

• ChemBase编号: 715141
• 分子式: C21H24ClN3OS
• 平均质量: 401.95276
• 单一同位素质量: 401.13286108
• SMILES: c1(c(=O)n2c(nc1Cl)c(ccc2)C)CN(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: Cc1ccsc1CN(C1CCCC1)Cc1c(Cl)nc2n(c1=O)cccc2C
• InChI: InChI=1S/C21H24ClN3OS/c1-14-9-11-27-18(14)13-24(16-7-3-4-8-16)12-17-19(22)23-20-15(2)6-5-10-25(20)21(17)26/h5-6,9-11,16H,3-4,7-8,12-13H2,1-2H3
• InChIKey: NGBLGUKLQIGFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-3-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-3-({cyclopentyl[(3-methyl-2-thienyl)methyl]amino}methyl)-9-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): 1.9978677
• LogD (pH = 7.4): 3.7348692
• Log P: 4.9319315
• 摩尔折射率: 122.9519 cm^3
• 极化性: 42.60026 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.64
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5