N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 497440
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(ncc(C(=O)NCC(c2sccc2)N(C)C)cn1)c1cnccc1
• Canonical SMILES: CN(C(c1cccs1)CNC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C18H19N5OS/c1-23(2)15(16-6-4-8-25-16)12-22-18(24)14-10-20-17(21-11-14)13-5-3-7-19-9-13/h3-11,15H,12H2,1-2H3,(H,22,24)
• InChIKey: NEKJJWAICNAIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.073131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60942274
• LogD (pH = 7.4): 1.1738061
• Log P: 1.876071
• 摩尔折射率: 109.1434 cm^3
• 极化性: 37.894592 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6