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

• ChemBase编号: 434341
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(ncc(CN2CCN(c3cc(ncc3)C)CCC2)cn1)c1occc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H23N5O/c1-16-12-18(5-6-21-16)25-8-3-7-24(9-10-25)15-17-13-22-20(23-14-17)19-4-2-11-26-19/h2,4-6,11-14H,3,7-10,15H2,1H3
• InChIKey: VEIQDFBLPOSJGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8281633
• LogD (pH = 7.4): 0.17925996
• Log P: 2.2492616
• 摩尔折射率: 112.9156 cm^3
• 极化性: 39.136845 Å^3
• 极化表面积: 58.29 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: 1.94
• LOG S: -2.4
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4