4-hydroxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 326954
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(c(C(=O)NCCNc2ncccc2C)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCNc1ncccc1C
• InChI: InChI=1S/C17H17N5O2S/c1-11-4-2-6-18-14(11)19-7-8-20-16(23)12-10-21-15(22-17(12)24)13-5-3-9-25-13/h2-6,9-10H,7-8H2,1H3,(H,18,19)(H,20,23)(H,21,22,24)
• InChIKey: NSRGUSCTBXLHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.678529
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9491073
• LogD (pH = 7.4): 3.116816
• Log P: 3.2916322
• 摩尔折射率: 108.7734 cm^3
• 极化性: 36.248337 Å^3
• 极化表面积: 100.03 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: 3
• Log P: 2.22
• LOG S: -3.69
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 6