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

• ChemBase编号: 726879
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cnc(nc1)c1ccncc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cnc(nc1)c1ccncc1)C)C)C
• InChI: InChI=1S/C18H19N5OS/c1-11(16-12(2)25-13(3)22-16)23(4)18(24)15-9-20-17(21-10-15)14-5-7-19-8-6-14/h5-11H,1-4H3
• InChIKey: NZEGSINBZZPTAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2829165
• LogD (pH = 7.4): 2.2881048
• Log P: 2.288171
• 摩尔折射率: 108.138 cm^3
• 极化性: 37.175743 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.41
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4