2-(adamantan-1-yl)-4-hydroxy-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 636714
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(CC2(CC2)CO)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H29N3O3/c1-24(11-20(12-25)2-3-20)18(27)16-10-22-19(23-17(16)26)21-7-13-4-14(8-21)6-15(5-13)9-21/h10,13-15,25H,2-9,11-12H2,1H3,(H,22,23,26)
• InChIKey: RJLPHKLHHUTOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.868555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2762172
• LogD (pH = 7.4): 3.276077
• Log P: 3.2762206
• 摩尔折射率: 102.3723 cm^3
• 极化性: 39.104767 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5