N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 667633
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(c(nns1)C(C)C)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1snnc1C(C)C
• InChI: InChI=1S/C18H20N6OS/c1-10(2)15-16(26-24-23-15)18(25)22-12(4)14-9-20-17(21-11(14)3)13-5-7-19-8-6-13/h5-10,12H,1-4H3,(H,22,25)
• InChIKey: FRLFTJZAXQOVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-isopropyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-isopropyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.444953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3920612
• LogD (pH = 7.4): 2.394398
• Log P: 2.3947902
• 摩尔折射率: 111.4495 cm^3
• 极化性: 38.19731 Å^3
• 极化表面积: 93.55 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5