2-(adamantan-1-yl)-4-hydroxy-N-(1-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 447263
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C12(c3nc(c(C(=O)NC4CN(C(=O)CC4)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C1CCC(CN1C)NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H28N4O3/c1-25-11-15(2-3-17(25)26)23-18(27)16-10-22-20(24-19(16)28)21-7-12-4-13(8-21)6-14(5-12)9-21/h10,12-15H,2-9,11H2,1H3,(H,23,27)(H,22,24,28)
• InChIKey: VDEBMGMTCMMNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(1-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(1-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(1-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.871748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6693614
• LogD (pH = 7.4): 2.6692224
• Log P: 2.6693647
• 摩尔折射率: 104.2166 cm^3
• 极化性: 39.713085 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3