5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-methyl-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 583866
• 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(N(Cc2cnccc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C24H33N5O/c1-27(19-20-7-5-12-25-17-20)23-11-10-21(18-26-23)24(30)29-14-6-13-28(15-16-29)22-8-3-2-4-9-22/h5,7,10-12,17-18,22H,2-4,6,8-9,13-16,19H2,1H3
• InChIKey: NMALITILEKSLJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3631874
• LogD (pH = 7.4): 1.3443494
• Log P: 2.9692178
• 摩尔折射率: 121.9004 cm^3
• 极化性: 46.104954 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.82
• LOG S: -3.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5