2-(adamantan-1-yl)-4-hydroxy-N-(2-hydroxyethyl)-N-propylpyrimidine-5-carboxamide

• ChemBase编号: 755860
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)CCO
• InChI: InChI=1S/C20H29N3O3/c1-2-3-23(4-5-24)18(26)16-12-21-19(22-17(16)25)20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15,24H,2-11H2,1H3,(H,21,22,25)
• InChIKey: MJKXJYVXWNRDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(2-hydroxyethyl)-N-propylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(2-hydroxyethyl)-N-propylpyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(2-hydroxyethyl)-N-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.864175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5002913
• LogD (pH = 7.4): 3.5001495
• Log P: 3.5002944
• 摩尔折射率: 99.8224 cm^3
• 极化性: 37.989166 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6