4-methyl-2-(piperidin-1-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 489355
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-16-19(15-23-21(24-16)26-11-3-2-4-12-26)20(27)25-13-7-18(8-14-25)17-5-9-22-10-6-17/h5-6,9-10,15,18H,2-4,7-8,11-14H2,1H3
• InChIKey: BKJWHTZUGCTGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(piperidin-1-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-2-(piperidin-1-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidine
• 别名: 4-methyl-2-(1-piperidinyl)-5-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0538414
• LogD (pH = 7.4): 2.1680844
• Log P: 2.1698108
• 摩尔折射率: 107.3309 cm^3
• 极化性: 39.930515 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.56
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3