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

• ChemBase编号: 575638
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(c1cnc(NCC(=O)N(C)C)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NCC(=O)N(C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)12-24-8-7-15(13-24)9-22-19(26)16-5-6-17(20-10-16)21-11-18(25)23(3)4/h5-6,10,14-15H,7-9,11-13H2,1-4H3,(H,20,21)(H,22,26)
• InChIKey: RNADHTSIPUPAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(dimethylcarbamoyl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[(dimethylcarbamoyl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-{[2-(dimethylamino)-2-oxoethyl]amino}-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.606474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2049108
• LogD (pH = 7.4): -2.1251333
• Log P: 0.34421635
• 摩尔折射率: 105.3972 cm^3
• 极化性: 39.356243 Å^3
• 极化表面积: 77.57 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: 1.36
• LOG S: -3.0
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 8