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

• ChemBase编号: 792440
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccccn1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H31N5O/c29-23(28-14-6-13-27(15-16-28)21-8-2-1-3-9-21)19-10-11-22(25-17-19)26-18-20-7-4-5-12-24-20/h4-5,7,10-12,17,21H,1-3,6,8-9,13-16,18H2,(H,25,26)
• InChIKey: UJEWCRSERYKGEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.906065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86750877
• LogD (pH = 7.4): 0.7896643
• Log P: 2.4154239
• 摩尔折射率: 117.1434 cm^3
• 极化性: 44.263573 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.58
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5