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

• ChemBase编号: 705883
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H30N4O2/c1-24-4-3-16(12-24)25(2)19(27)17-11-22-20(23-18(17)26)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-16H,3-10,12H2,1-2H3,(H,22,23,26)
• InChIKey: XILLUYPFIDQASJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.876552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9374717
• LogD (pH = 7.4): 2.6925879
• Log P: 3.310354
• 摩尔折射率: 104.8432 cm^3
• 极化性: 39.99231 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3