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

• ChemBase编号: 863890
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N(CC2OCCCC2)C)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)CC1CCCCO1
• InChI: InChI=1S/C22H31N3O3/c1-25(13-17-4-2-3-5-28-17)20(27)18-12-23-21(24-19(18)26)22-9-14-6-15(10-22)8-16(7-14)11-22/h12,14-17H,2-11,13H2,1H3,(H,23,24,26)
• InChIKey: RDAJUIMYQUGJCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.866967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0862
• LogD (pH = 7.4): 4.0860596
• Log P: 4.0862036
• 摩尔折射率: 107.1132 cm^3
• 极化性: 41.011517 Å^3
• 极化表面积: 75.55 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: 2.11
• LOG S: -3.81
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4