N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 691245
• 分子式: C16H14ClN3O2S
• 平均质量: 347.81926
• 单一同位素质量: 347.04952538
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)c1c(nc(nc1)C)O)C
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C16H14ClN3O2S/c1-9-18-7-11(15(21)19-9)16(22)20(2)8-13-14(17)10-5-3-4-6-12(10)23-13/h3-7H,8H2,1-2H3,(H,18,19,21)
• InChIKey: NRTNWIXXLNSVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9388895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1234145
• LogD (pH = 7.4): 4.1232977
• Log P: 4.1234202
• 摩尔折射率: 91.0545 cm^3
• 极化性: 35.10747 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.46
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3