4-(4-propyl-1,4-diazepan-1-yl)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 708940
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2cc(C(=O)NCc3ccncc3)ncc2)CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)c1ccnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-2-10-24-11-3-12-25(14-13-24)18-6-9-22-19(15-18)20(26)23-16-17-4-7-21-8-5-17/h4-9,15H,2-3,10-14,16H2,1H3,(H,23,26)
• InChIKey: GSMVNCJVNKZYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-propyl-1,4-diazepan-1-yl)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(4-propyl-1,4-diazepan-1-yl)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(4-propyl-1,4-diazepan-1-yl)-N-(4-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.518076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.761762
• LogD (pH = 7.4): -0.08806916
• Log P: 1.6169943
• 摩尔折射率: 104.5766 cm^3
• 极化性: 39.466293 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.8
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6