2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 575112
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H18N4OS/c24-19(23-11-15-12-25-17-6-2-1-5-16(15)17)14-9-21-18(22-10-14)13-4-3-7-20-8-13/h3-4,7-10,12H,1-2,5-6,11H2,(H,23,24)
• InChIKey: UDNURUSVBQSJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(3-pyridinyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.004617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1758306
• LogD (pH = 7.4): 3.1840441
• Log P: 3.184151
• 摩尔折射率: 109.0903 cm^3
• 极化性: 37.314816 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: 3.33
• LOG S: -4.6
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4