1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 372407
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nc(nc1)C(C)C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)18-22-12-16(15(4)23-18)19(25)24-9-7-20(26,8-10-24)17-6-5-14(3)11-21-17/h5-6,11-13,26H,7-10H2,1-4H3
• InChIKey: NVRKJIAQWZDZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5959468
• LogD (pH = 7.4): 1.7136847
• Log P: 1.7154294
• 摩尔折射率: 100.7502 cm^3
• 极化性: 38.14757 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.39
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3