N-methyl-6-(piperidin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 418132
• 分子式: C18H21N5S2
• 平均质量: 371.52284
• 单一同位素质量: 371.1238377
• SMILES: n1c(scc1CN(c1cc(ncn1)C1CNCCC1)C)c1sccc1
• Canonical SMILES: CN(c1ncnc(c1)C1CCCNC1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H21N5S2/c1-23(10-14-11-25-18(22-14)16-5-3-7-24-16)17-8-15(20-12-21-17)13-4-2-6-19-9-13/h3,5,7-8,11-13,19H,2,4,6,9-10H2,1H3
• InChIKey: YOAWMBMBCWHXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(piperidin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-methyl-6-(piperidin-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• 别名: N-methyl-6-piperidin-3-yl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20523693
• LogD (pH = 7.4): 1.1834475
• Log P: 3.4097486
• 摩尔折射率: 113.6238 cm^3
• 极化性: 39.603157 Å^3
• 极化表面积: 53.94 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: 3.05
• LOG S: -3.5
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5