N-[2-(diethylamino)ethyl]-6-phenyl-2-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 538499
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(C(=O)NCCN(CC)CC)ccc(n1)c1ccccc1)N1CCCC1
• Canonical SMILES: CCN(CCNC(=O)c1ccc(nc1N1CCCC1)c1ccccc1)CC
• InChI: InChI=1S/C22H30N4O/c1-3-25(4-2)17-14-23-22(27)19-12-13-20(18-10-6-5-7-11-18)24-21(19)26-15-8-9-16-26/h5-7,10-13H,3-4,8-9,14-17H2,1-2H3,(H,23,27)
• InChIKey: CTHOFGOLHDXMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-6-phenyl-2-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-6-phenyl-2-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-6-phenyl-2-(1-pyrrolidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.319303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43144244
• LogD (pH = 7.4): 2.0547557
• Log P: 3.7035248
• 摩尔折射率: 112.4398 cm^3
• 极化性: 43.605644 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.41
• LOG S: -4.92
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5