1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]piperidine-3-carbonitrile

• ChemBase编号: 725656
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H26N4O2/c22-10-13-2-1-3-25(12-13)19(27)17-11-23-20(24-18(17)26)21-7-14-4-15(8-21)6-16(5-14)9-21/h11,13-16H,1-9,12H2,(H,23,24,26)
• InChIKey: WTXNBGXMDDHQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]piperidine-3-carbonitrile
• 别名: 1-{[2-(1-adamantyl)-4-hydroxypyrimidin-5-yl]carbonyl}piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.864999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.537435
• LogD (pH = 7.4): 3.5372937
• Log P: 3.5374384
• 摩尔折射率: 101.4647 cm^3
• 极化性: 38.326817 Å^3
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.34
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 2