5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 599325
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NCc2ncccc2C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ncccc1C)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H33N5O/c1-19-7-5-12-25-22(19)18-27-23-11-10-20(17-26-23)24(30)29-14-6-13-28(15-16-29)21-8-3-2-4-9-21/h5,7,10-12,17,21H,2-4,6,8-9,13-16,18H2,1H3,(H,26,27)
• InChIKey: VAXXHYAMVYWMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• 别名: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N-[(3-methyl-2-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.88942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36315453
• LogD (pH = 7.4): 1.3029692
• Log P: 2.9288454
• 摩尔折射率: 122.1846 cm^3
• 极化性: 46.02927 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: 2.79
• LOG S: -4.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5