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

• ChemBase编号: 358523
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(N(Cc2cocc2)C)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N(Cc1cocc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)12-25-8-6-17(14-25)10-23-21(26)19-4-5-20(22-11-19)24(3)13-18-7-9-27-15-18/h4-5,7,9,11,15-17H,6,8,10,12-14H2,1-3H3,(H,23,26)
• InChIKey: XPRDRPJCZJGEHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6090975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8026056
• LogD (pH = 7.4): 0.25722027
• Log P: 2.725808
• 摩尔折射率: 109.0578 cm^3
• 极化性: 40.911663 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 3.89
• LOG S: -5.22
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8