4-hydroxy-N-methyl-2-(pyridin-2-yl)-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide

• ChemBase编号: 511955
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(c1c(nc(nc1)c1ncccc1)O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cnc(nc1O)c1ccccn1)C)c1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-3-4-10-18(15-8-7-11-22-13-15)26(2)21(28)16-14-24-19(25-20(16)27)17-9-5-6-12-23-17/h5-9,11-14,18H,3-4,10H2,1-2H3,(H,24,25,27)
• InChIKey: AAGXSMAVEDYKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(pyridin-2-yl)-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(pyridin-2-yl)-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-pyridin-2-yl-N-(1-pyridin-3-ylpentyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.609051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.964256
• LogD (pH = 7.4): 4.032198
• Log P: 4.033435
• 摩尔折射率: 117.3712 cm^3
• 极化性: 41.113487 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: 1.68
• LOG S: -2.09
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 7