1-(2-methylpyridin-4-yl)-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 566348
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(ncc(CN2CCN(c3cc(ncc3)C)CCC2)cn1)N1CCCCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H30N6/c1-18-14-20(6-7-22-18)26-11-5-8-25(12-13-26)17-19-15-23-21(24-16-19)27-9-3-2-4-10-27/h6-7,14-16H,2-5,8-13,17H2,1H3
• InChIKey: CJHCUJUOORFLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.400827
• LogD (pH = 7.4): 0.52821594
• Log P: 2.3402255
• 摩尔折射率: 111.6302 cm^3
• 极化性: 41.599167 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.35
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4