methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 729383
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: n1c(c(sc1)CCN(Cc1cnc(nc1)c1ncccc1)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccn1)CCc1scnc1C
• InChI: InChI=1S/C17H19N5S/c1-13-16(23-12-21-13)6-8-22(2)11-14-9-19-17(20-10-14)15-5-3-4-7-18-15/h3-5,7,9-10,12H,6,8,11H2,1-2H3
• InChIKey: JKXQDIUOZKFTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12854134
• LogD (pH = 7.4): 1.6541494
• Log P: 2.4121666
• 摩尔折射率: 103.2092 cm^3
• 极化性: 35.85975 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.08
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 6