2-(adamantan-1-yl)-4-hydroxy-N-[2-(pyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 844494
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C12(c3nc(c(C(=O)NCC(N4CCCC4)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC(N1CCCC1)CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H32N4O2/c1-14(26-4-2-3-5-26)12-23-19(27)18-13-24-21(25-20(18)28)22-9-15-6-16(10-22)8-17(7-15)11-22/h13-17H,2-12H2,1H3,(H,23,27)(H,24,25,28)
• InChIKey: WEIPTHLGYLQIGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.900228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1466315
• LogD (pH = 7.4): 2.9351864
• Log P: 3.900095
• 摩尔折射率: 109.3397 cm^3
• 极化性: 41.830997 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: 2.96
• LOG S: -4.53
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5