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

• ChemBase编号: 827696
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(N(C(C)C)C)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N(C(C)C)C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)12-23-9-8-16(13-23)10-21-19(24)17-6-7-18(20-11-17)22(5)15(3)4/h6-7,11,14-16H,8-10,12-13H2,1-5H3,(H,21,24)
• InChIKey: IAINNDKNOVLGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(propan-2-yl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[isopropyl(methyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-6-[isopropyl(methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.612867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89721394
• LogD (pH = 7.4): 0.16568041
• Log P: 2.6344721
• 摩尔折射率: 101.0992 cm^3
• 极化性: 38.14042 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.47
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5