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

• ChemBase编号: 765932
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(c1cnc(NCc2ncccc2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NCc1ccccn1)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)14-26-10-8-17(15-26)11-25-21(27)18-6-7-20(23-12-18)24-13-19-5-3-4-9-22-19/h3-7,9,12,16-17H,8,10-11,13-15H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: PHUDVVARXGSLPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7447665
• LogD (pH = 7.4): -0.65562207
• Log P: 1.8140961
• 摩尔折射率: 109.6305 cm^3
• 极化性: 41.308846 Å^3
• 极化表面积: 70.15 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: 2.66
• LOG S: -2.85
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8