N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 758890
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(c(nns1)C)CN(C(=O)c1c(nc(nc1)C(C)C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C(C)C)Cc1snnc1C
• InChI: InChI=1S/C14H19N5OS/c1-8(2)13-15-6-11(9(3)16-13)14(20)19(5)7-12-10(4)17-18-21-12/h6,8H,7H2,1-5H3
• InChIKey: OKZNXYWYCVPNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6101962
• LogD (pH = 7.4): 1.6103086
• Log P: 1.6103101
• 摩尔折射率: 83.2976 cm^3
• 极化性: 30.609528 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: 0.85
• LOG S: -2.15
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4