N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-3-(thiophen-2-yl)propanamide

• ChemBase编号: 862642
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1c(ncc(c1C)C(NC(=O)CCc1sccc1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CCc1cccs1
• InChI: InChI=1S/C19H20N4OS/c1-13(22-18(24)6-5-16-4-3-11-25-16)17-12-21-19(23-14(17)2)15-7-9-20-10-8-15/h3-4,7-13H,5-6H2,1-2H3,(H,22,24)
• InChIKey: CKUKEHKIWUWPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-3-(thiophen-2-yl)propanamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.039488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9197156
• LogD (pH = 7.4): 2.922408
• Log P: 2.9224424
• 摩尔折射率: 109.2708 cm^3
• 极化性: 38.33644 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.91
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6