N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 744913
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(nc(cs1)CNC(=O)c1cnc(nc1)c1ccncc1)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H16N6OS/c1-22(2)16-21-13(10-24-16)9-20-15(23)12-7-18-14(19-8-12)11-3-5-17-6-4-11/h3-8,10H,9H2,1-2H3,(H,20,23)
• InChIKey: JGRKOKVEDBZVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.931284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5345339
• LogD (pH = 7.4): 1.536873
• Log P: 1.5369041
• 摩尔折射率: 103.1523 cm^3
• 极化性: 34.80398 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 0.1
• LOG S: -3.08
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5