1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase编号: 508340
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-6-7-17(15(2)23-14)18-8-10-22-20(24-18)25-11-3-5-16(13-25)19(27)21-9-4-12-26/h6-8,10,16,26H,3-5,9,11-13H2,1-2H3,(H,21,27)
• InChIKey: NWQLJNAESVVMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.175417
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44200605
• LogD (pH = 7.4): 0.91892534
• Log P: 0.93031824
• 摩尔折射率: 104.9917 cm^3
• 极化性: 40.931133 Å^3
• 极化表面积: 91.24 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: 1.61
• LOG S: -3.27
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6