N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-[(oxan-4-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 669696
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(c1cnc(NCC2CCOCC2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NCC1CCOCC1)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)14-25-8-5-18(15-25)12-24-21(26)19-3-4-20(23-13-19)22-11-17-6-9-27-10-7-17/h3-4,13,16-18H,5-12,14-15H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: COSTWBNAIFNUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-[(oxan-4-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-[(oxan-4-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-[(tetrahydro-2H-pyran-4-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.637823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9207468
• LogD (pH = 7.4): -0.82271844
• Log P: 1.6476103
• 摩尔折射率: 110.9905 cm^3
• 极化性: 41.78719 Å^3
• 极化表面积: 66.49 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: 2.93
• LOG S: -4.43
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8