2-(adamantan-1-yl)-4-hydroxy-N-[3-(oxolan-3-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 521455
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C12(c3nc(c(C(=O)NCCCC4COCC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCCCC1COCC1
• InChI: InChI=1S/C22H31N3O3/c26-19(23-4-1-2-14-3-5-28-13-14)18-12-24-21(25-20(18)27)22-9-15-6-16(10-22)8-17(7-15)11-22/h12,14-17H,1-11,13H2,(H,23,26)(H,24,25,27)
• InChIKey: LTFXGTFBQFVWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-[3-(oxolan-3-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-[3-(oxolan-3-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-[3-(tetrahydrofuran-3-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.873449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8764098
• LogD (pH = 7.4): 3.8762712
• Log P: 3.8764129
• 摩尔折射率: 107.2553 cm^3
• 极化性: 41.0117 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.9
• LOG S: -4.49
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6