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

• ChemBase编号: 646048
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cnc(nc2)c2ncccc2)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H24N6/c1-17-13-19(6-8-22-17)27-10-4-9-26(11-12-27)16-18-14-24-21(25-15-18)20-5-2-3-7-23-20/h2-3,5-8,13-15H,4,9-12,16H2,1H3
• InChIKey: MOHRHMDNTBUOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[2-(2-pyridinyl)-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): -1.7444637
• LogD (pH = 7.4): 0.26424697
• Log P: 2.3470113
• 摩尔折射率: 117.9958 cm^3
• 极化性: 41.38409 Å^3
• 极化表面积: 58.04 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: 0
• Log P: 2.07
• LOG S: -2.59
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4