N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 684321
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1nc2c(s1)cccc2)C)C(C)(C)C
• InChI: InChI=1S/C18H20N4O2S/c1-18(2,3)17-19-9-11(15(23)21-17)16(24)22(4)10-14-20-12-7-5-6-8-13(12)25-14/h5-9H,10H2,1-4H3,(H,19,21,23)
• InChIKey: XKUQSSXTPLPCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4-hydroxy-N-methylpyrimidine-5-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.878943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5613003
• LogD (pH = 7.4): 4.561214
• Log P: 4.5613546
• 摩尔折射率: 97.2256 cm^3
• 极化性: 37.847984 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4