4-hydroxy-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 590708
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCOC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccn1)C1CCN(CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-23-9-6-14(7-10-23)24(11-12-27-2)19(26)15-13-21-17(22-18(15)25)16-5-3-4-8-20-16/h3-5,8,13-14H,6-7,9-12H2,1-2H3,(H,21,22,25)
• InChIKey: INQWFJYOKCZXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.664491
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0661908
• LogD (pH = 7.4): 0.71918106
• Log P: 1.7122765
• 摩尔折射率: 113.2653 cm^3
• 极化性: 39.449944 Å^3
• 极化表面积: 91.68 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: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.27
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6