2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 716222
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N(Cc2n[nH]cc2)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)Cc1n[nH]cc1
• InChI: InChI=1S/C20H25N5O2/c1-25(11-15-2-3-22-24-15)18(27)16-10-21-19(23-17(16)26)20-7-12-4-13(8-20)6-14(5-12)9-20/h2-3,10,12-14H,4-9,11H2,1H3,(H,22,24)(H,21,23,26)
• InChIKey: VZMDKICLQPAWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.863396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5412762
• LogD (pH = 7.4): 3.5411918
• Log P: 3.5413377
• 摩尔折射率: 102.0353 cm^3
• 极化性: 38.249382 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4