5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-cyclopentylpyridin-2-amine

• ChemBase编号: 730158
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCC1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H34N4O/c27-22(18-11-12-21(23-17-18)24-19-7-4-5-8-19)26-14-6-13-25(15-16-26)20-9-2-1-3-10-20/h11-12,17,19-20H,1-10,13-16H2,(H,23,24)
• InChIKey: KVUIEMASEHCDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-cyclopentylpyridin-2-amine
• IUPAC传统名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-cyclopentylpyridin-2-amine
• 别名: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N-cyclopentyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.101748995
• LogD (pH = 7.4): 1.5556309
• Log P: 3.1818533
• 摩尔折射率: 111.6231 cm^3
• 极化性: 42.207912 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.63
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4