2-amino-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 767724
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(NCC1CN(CCc2ccccc2)CC1)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)NCC1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O/c20-18-12-17(6-9-21-18)19(24)22-13-16-8-11-23(14-16)10-7-15-4-2-1-3-5-15/h1-6,9,12,16H,7-8,10-11,13-14H2,(H2,20,21)(H,22,24)
• InChIKey: NWKXJAYUHGCYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide
• 别名: 2-amino-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.352282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7660292
• LogD (pH = 7.4): -0.23178343
• Log P: 1.6929506
• 摩尔折射率: 97.827 cm^3
• 极化性: 36.611298 Å^3
• 极化表面积: 71.25 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.43
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6