N-[(2-aminopyrimidin-5-yl)methyl]-3-chloro-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 646958
• 分子式: C15H12ClFN4OS
• 平均质量: 350.7983832
• 单一同位素质量: 350.04043792
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(C(=O)c1sc2c(c1Cl)c(F)ccc2)C
• InChI: InChI=1S/C15H12ClFN4OS/c1-21(7-8-5-19-15(18)20-6-8)14(22)13-12(16)11-9(17)3-2-4-10(11)23-13/h2-6H,7H2,1H3,(H2,18,19,20)
• InChIKey: TYPRDAMNRHYVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-3-chloro-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-3-chloro-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-3-chloro-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.58003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6748831
• LogD (pH = 7.4): 2.6772418
• Log P: 2.6772718
• 摩尔折射率: 88.9985 cm^3
• 极化性: 33.61685 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 2.92
• LOG S: -4.25
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3