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

• ChemBase编号: 372715
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(nc(c(C(=O)NCCc2nc(sc2)c2ccncc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C18H20N6OS/c1-12-15(10-21-18(22-12)24(2)3)16(25)20-9-6-14-11-26-17(23-14)13-4-7-19-8-5-13/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,20,25)
• InChIKey: SLCVBSAKADIDBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.098906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5468057
• LogD (pH = 7.4): 1.5510459
• Log P: 1.5511003
• 摩尔折射率: 112.6064 cm^3
• 极化性: 38.408745 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6