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

• ChemBase编号: 395662
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CC1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H32N4O/c26-21(18-9-10-20(23-16-18)22-15-17-7-8-17)25-12-4-11-24(13-14-25)19-5-2-1-3-6-19/h9-10,16-17,19H,1-8,11-15H2,(H,22,23)
• InChIKey: FKOAOQVDOUOUBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68104357
• LogD (pH = 7.4): 0.9809917
• Log P: 2.6077285
• 摩尔折射率: 107.1519 cm^3
• 极化性: 40.36553 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5