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

• ChemBase编号: 849157
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C(=O)(c1cnc(NC(C)(C)C)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NC(C)(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)12-23-9-8-15(13-23)10-21-18(24)16-6-7-17(20-11-16)22-19(3,4)5/h6-7,11,14-15H,8-10,12-13H2,1-5H3,(H,20,22)(H,21,24)
• InChIKey: XBJFOZCGAWZEIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.276523
• LogD (pH = 7.4): -0.18998133
• Log P: 2.2797832
• 摩尔折射率: 101.5026 cm^3
• 极化性: 38.14087 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 3.44
• LOG S: -4.12
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6