N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 850231
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1)c1cccnc1)Cc1ccccn1)CO
• InChI: InChI=1S/C20H21N5O2/c1-2-18(14-26)25(13-17-7-3-4-9-22-17)20(27)16-11-23-19(24-12-16)15-6-5-8-21-10-15/h3-12,18,26H,2,13-14H2,1H3
• InChIKey: USUWQBKYBXWPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093664
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2500092
• LogD (pH = 7.4): 1.27575
• Log P: 1.2760844
• 摩尔折射率: 112.0169 cm^3
• 极化性: 39.27806 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.13
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 7