N-(1,3-benzothiazol-2-ylmethyl)-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 732577
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: Cc1nc(ncc1C(=O)N(Cc1nc2c(s1)cccc2)C)N(C)C
• InChI: InChI=1S/C17H19N5OS/c1-11-12(9-18-17(19-11)21(2)3)16(23)22(4)10-15-20-13-7-5-6-8-14(13)24-15/h5-9H,10H2,1-4H3
• InChIKey: UCKRJZLKWXBKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-(dimethylamino)-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2027748
• LogD (pH = 7.4): 2.2037807
• Log P: 2.2037935
• 摩尔折射率: 95.5705 cm^3
• 极化性: 36.533463 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.93
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4