2-(adamantan-1-yl)-N-[3-(dimethylamino)butyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 649422
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(c3nc(c(C(=O)NCCC(N(C)C)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(C(CCNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C)C
• InChI: InChI=1S/C21H32N4O2/c1-13(25(2)3)4-5-22-18(26)17-12-23-20(24-19(17)27)21-9-14-6-15(10-21)8-16(7-14)11-21/h12-16H,4-11H2,1-3H3,(H,22,26)(H,23,24,27)
• InChIKey: VDMDIRWITFQSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[3-(dimethylamino)butyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[3-(dimethylamino)butyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-N-[3-(dimethylamino)butyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.2

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.894719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.093358986
• LogD (pH = 7.4): 1.43656
• Log P: 3.4091387
• 摩尔折射率: 106.6641 cm^3
• 极化性: 40.716526 Å^3
• 极化表面积: 78.35 Å^2