methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 704743
• 分子式: C20H19N5S
• 平均质量: 361.46336
• 单一同位素质量: 361.13611663
• SMILES: c1(c(nns1)C)CN(Cc1cnc(c2c3c(ccc2)cccc3)nc1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H19N5S/c1-14-19(26-24-23-14)13-25(2)12-15-10-21-20(22-11-15)18-9-5-7-16-6-3-4-8-17(16)18/h3-11H,12-13H2,1-2H3
• InChIKey: DBWQVPLKBKGCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-N-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.961042
• LogD (pH = 7.4): 3.7238815
• Log P: 3.7512949
• 摩尔折射率: 116.4125 cm^3
• 极化性: 41.678734 Å^3
• 极化表面积: 54.8 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: 4.21
• LOG S: -4.42
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5