4-(propan-2-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 335801
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(c(nns1)C(C)C)C(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1snnc1C(C)C)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H20N6OS/c1-11(2)16-17(27-25-24-16)19(26)23-15-7-3-6-14-13(15)10-21-18(22-14)12-5-4-8-20-9-12/h4-5,8-11,15H,3,6-7H2,1-2H3,(H,23,26)
• InChIKey: OXCXTZUKKIXWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-isopropyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-isopropyl-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.435854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6375692
• LogD (pH = 7.4): 2.6458192
• Log P: 2.6462955
• 摩尔折射率: 114.1972 cm^3
• 极化性: 39.313847 Å^3
• 极化表面积: 93.55 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.19
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 4