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

• ChemBase编号: 445177
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(c(snn1)CNC(=O)c1c(nc(nc1)N(C)C)C)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H20N6OS/c1-8(2)12-11(22-19-18-12)7-15-13(21)10-6-16-14(20(4)5)17-9(10)3/h6,8H,7H2,1-5H3,(H,15,21)
• InChIKey: CZZWRMMNZZDIOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.803586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8618028
• LogD (pH = 7.4): 1.8627816
• Log P: 1.8627943
• 摩尔折射率: 88.1511 cm^3
• 极化性: 31.842642 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: 2.71
• LOG S: -3.85
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5