N-(2-hydroxyethyl)-2-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 574670
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)c1ccncc1)Cc1nccs1
• InChI: InChI=1S/C16H15N5O2S/c22-7-6-21(11-14-18-5-8-24-14)16(23)13-9-19-15(20-10-13)12-1-3-17-4-2-12/h1-5,8-10,22H,6-7,11H2
• InChIKey: UNEWOYPUVFDBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2-pyridin-4-yl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572813
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19546004
• LogD (pH = 7.4): 0.19757195
• Log P: 0.19759895
• 摩尔折射率: 100.2886 cm^3
• 极化性: 34.30981 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.97
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 6