4-{[2-(azepan-1-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 731067
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(c1cc(NCCN2CCCCCC2)ccn1)NCc1cnccc1
• Canonical SMILES: O=C(c1nccc(c1)NCCN1CCCCCC1)NCc1cccnc1
• InChI: InChI=1S/C20H27N5O/c26-20(24-16-17-6-5-8-21-15-17)19-14-18(7-9-23-19)22-10-13-25-11-3-1-2-4-12-25/h5-9,14-15H,1-4,10-13,16H2,(H,22,23)(H,24,26)
• InChIKey: SOKJNUOVTXYREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(azepan-1-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[2-(azepan-1-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[2-(1-azepanyl)ethyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.506493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8643959
• LogD (pH = 7.4): -0.25376797
• Log P: 1.5088983
• 摩尔折射率: 104.9158 cm^3
• 极化性: 39.4673 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -2.83
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7