4-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-N-methylbutanamide

• ChemBase编号: 850664
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(c3nc(c(C(=O)NCCCC(=O)NC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CNC(=O)CCCNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N4O3/c1-21-16(25)3-2-4-22-17(26)15-11-23-19(24-18(15)27)20-8-12-5-13(9-20)7-14(6-12)10-20/h11-14H,2-10H2,1H3,(H,21,25)(H,22,26)(H,23,24,27)
• InChIKey: KCOHKEXZOFSAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-N-methylbutanamide
• IUPAC传统名: 4-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-N-methylbutanamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-[4-(methylamino)-4-oxobutyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.873377
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5465899
• LogD (pH = 7.4): 2.546451
• Log P: 2.546593
• 摩尔折射率: 101.6187 cm^3
• 极化性: 38.597202 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6