3-chloro-N-methyl-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 765865
• 分子式: C11H10ClN3OS
• 平均质量: 267.7346
• 单一同位素质量: 267.02331064
• SMILES: c1(C(=O)N(Cc2ncncc2)C)c(ccs1)Cl
• Canonical SMILES: CN(C(=O)c1sccc1Cl)Cc1ccncn1
• InChI: InChI=1S/C11H10ClN3OS/c1-15(6-8-2-4-13-7-14-8)11(16)10-9(12)3-5-17-10/h2-5,7H,6H2,1H3
• InChIKey: BNVQSVDRCKUQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-methyl-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-methyl-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
• 别名: 3-chloro-N-methyl-N-(4-pyrimidinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.670576
• LogD (pH = 7.4): 1.6705986
• Log P: 1.670599
• 摩尔折射率: 67.3792 cm^3
• 极化性: 25.299206 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.81
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3