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

• ChemBase编号: 754012
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)CCc1scnc1C
• InChI: InChI=1S/C15H21N5OS/c1-10-12(8-16-15(18-10)19(3)4)14(21)20(5)7-6-13-11(2)17-9-22-13/h8-9H,6-7H2,1-5H3
• InChIKey: TVETYJYQBYSSMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2003638
• LogD (pH = 7.4): 1.2016482
• Log P: 1.2016646
• 摩尔折射率: 89.6222 cm^3
• 极化性: 32.653698 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.16
• LOG S: -2.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5