1-(3-methylpyridin-4-yl)-4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 455356
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(ncc(CN2CCN(c3c(cncc3)C)CCC2)cn1)N1CCCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H28N6/c1-17-13-21-6-5-19(17)25-10-4-7-24(11-12-25)16-18-14-22-20(23-15-18)26-8-2-3-9-26/h5-6,13-15H,2-4,7-12,16H2,1H3
• InChIKey: HBBVGHTXMOIZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-{[2-(1-pyrrolidinyl)-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): -0.92427677
• LogD (pH = 7.4): 0.85097337
• Log P: 2.277708
• 摩尔折射率: 107.4789 cm^3
• 极化性: 39.756153 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: 2.34
• LOG S: -2.76
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4