6-[(furan-2-ylmethyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 618286
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1cnc(NCc2occc2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NCc1ccco1)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)13-24-8-7-16(14-24)10-23-20(25)17-5-6-19(21-11-17)22-12-18-4-3-9-26-18/h3-6,9,11,15-16H,7-8,10,12-14H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: PKOOKWOMZKSEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(furan-2-ylmethyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[(furan-2-ylmethyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-[(2-furylmethyl)amino]-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.625603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5434217
• LogD (pH = 7.4): -0.45907047
• Log P: 2.0105433
• 摩尔折射率: 104.7005 cm^3
• 极化性: 39.072525 Å^3
• 极化表面积: 70.4 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: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.63
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 8