2-(adamantan-1-yl)-4-hydroxy-N-(2-methoxy-2-methylpropyl)pyrimidine-5-carboxamide

• ChemBase编号: 625215
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(c3nc(c(C(=O)NCC(OC)(C)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COC(CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-19(2,26-3)11-22-16(24)15-10-21-18(23-17(15)25)20-7-12-4-13(8-20)6-14(5-12)9-20/h10,12-14H,4-9,11H2,1-3H3,(H,22,24)(H,21,23,25)
• InChIKey: FKSSRZHCISOLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(2-methoxy-2-methylpropyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(2-methoxy-2-methylpropyl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(2-methoxy-2-methylpropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.870093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5600257
• LogD (pH = 7.4): 3.559886
• Log P: 3.5600288
• 摩尔折射率: 99.4613 cm^3
• 极化性: 38.06019 Å^3
• 极化表面积: 84.34 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: 3.01
• LOG S: -4.39
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5