2-methyl-4-(piperidin-4-yl)-6-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 788830
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c1-15-24-19(16-7-10-22-11-8-16)13-20(25-15)26-12-4-5-17(14-26)21(27)18-6-2-3-9-23-18/h2-3,6,9,13,16-17,22H,4-5,7-8,10-12,14H2,1H3
• InChIKey: HXHRBEHGIMNVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(piperidin-4-yl)-6-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-(piperidin-4-yl)-6-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• 别名: [1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-3-yl](pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.154649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8859846
• LogD (pH = 7.4): 0.09265378
• Log P: 2.5892024
• 摩尔折射率: 106.628 cm^3
• 极化性: 40.438652 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.04
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4