1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 535340
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: s1c(ccc1CC(C)C)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H29N3S/c1-17(2)14-19-4-5-20(24-19)16-23-11-3-10-22(12-13-23)15-18-6-8-21-9-7-18/h4-9,17H,3,10-16H2,1-2H3
• InChIKey: VDJWYBZRTMQJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-isobutyl-2-thienyl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7557844
• LogD (pH = 7.4): 2.3863523
• Log P: 4.0634212
• 摩尔折射率: 103.5917 cm^3
• 极化性: 40.1881 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.14
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6