6-[methyl(pyrimidin-4-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 722668
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(Cc2ncncc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)NCCCc1ccccn1)Cc1ccncn1
• InChI: InChI=1S/C20H22N6O/c1-26(14-18-9-12-21-15-25-18)19-8-7-16(13-24-19)20(27)23-11-4-6-17-5-2-3-10-22-17/h2-3,5,7-10,12-13,15H,4,6,11,14H2,1H3,(H,23,27)
• InChIKey: ZXDAFWMLSUJURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(pyrimidin-4-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[methyl(pyrimidin-4-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[methyl(pyrimidin-4-ylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3969203
• LogD (pH = 7.4): 1.5269593
• Log P: 1.5287724
• 摩尔折射率: 104.7609 cm^3
• 极化性: 39.107452 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.79
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 8