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

• ChemBase编号: 636042
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(c1cnc(NC2CCCC2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NC1CCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-15(2)13-24-10-9-16(14-24)11-22-20(25)17-7-8-19(21-12-17)23-18-5-3-4-6-18/h7-8,12,15-16,18H,3-6,9-11,13-14H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: XAQWWSNUQIMFDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9807158
• LogD (pH = 7.4): 0.11052848
• Log P: 2.5805254
• 摩尔折射率: 104.1102 cm^3
• 极化性: 39.25317 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: 3.68
• LOG S: -4.69
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6