2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 425664
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O)C(=O)N(CCNC)C
• Canonical SMILES: CNCCN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C19H28N4O2/c1-20-3-4-23(2)17(25)15-11-21-18(22-16(15)24)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14,20H,3-10H2,1-2H3,(H,21,22,24)
• InChIKey: WTCXSJHMVBWQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-methyl-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.888988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3458569
• LogD (pH = 7.4): 0.808334
• Log P: 2.7587
• 摩尔折射率: 96.9819 cm^3
• 极化性: 37.039555 Å^3
• 极化表面积: 78.35 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: 1.2
• LOG S: -2.74
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5