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

• ChemBase编号: 642824
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N(Cc2cnccc2)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-26(13-14-3-2-4-23-11-14)20(28)18-12-24-21(25-19(18)27)22-8-15-5-16(9-22)7-17(6-15)10-22/h2-4,11-12,15-17H,5-10,13H2,1H3,(H,24,25,27)
• InChIKey: WKADCKHXNPYZNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.864922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7684705
• LogD (pH = 7.4): 3.8401492
• Log P: 3.8413203
• 摩尔折射率: 106.7132 cm^3
• 极化性: 40.518314 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 1.82
• LOG S: -2.21
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4