N-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 324673
• 分子式: C15H11ClN4OS
• 平均质量: 330.79204
• 单一同位素质量: 330.03420967
• SMILES: c1(ncc(C(=O)NCc2sc(cc2)Cl)cn1)c1cnccc1
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C15H11ClN4OS/c16-13-4-3-12(22-13)9-20-15(21)11-7-18-14(19-8-11)10-2-1-5-17-6-10/h1-8H,9H2,(H,20,21)
• InChIKey: DCNWWXAORZNDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.918938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3718395
• LogD (pH = 7.4): 2.3800528
• Log P: 2.3801599
• 摩尔折射率: 95.4188 cm^3
• 极化性: 32.801163 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.29
• LOG S: -3.57
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4