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

• ChemBase编号: 481268
• 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(NCc2c(cncc2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccncc1C)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H33N5O/c1-19-16-25-11-10-20(19)17-26-23-9-8-21(18-27-23)24(30)29-13-5-12-28(14-15-29)22-6-3-2-4-7-22/h8-11,16,18,22H,2-7,12-15,17H2,1H3,(H,26,27)
• InChIKey: KYBGURRQPIPAAZ-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-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine
• 别名: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N-[(3-methyl-4-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.05283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7098368
• LogD (pH = 7.4): 1.216027
• Log P: 2.8473735
• 摩尔折射率: 122.7068 cm^3
• 极化性: 46.028217 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: -4.69
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5