6-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 777761
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(cc([nH]1)C)CN(c1ncc(C(=O)NCCCc2ncccc2)cc1)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-15-12-18(25-24-15)14-26(2)19-9-8-16(13-23-19)20(27)22-11-5-7-17-6-3-4-10-21-17/h3-4,6,8-10,12-13H,5,7,11,14H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: NKXSFZVWZQCGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.241096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8241394
• LogD (pH = 7.4): 1.9542147
• Log P: 1.956028
• 摩尔折射率: 106.9337 cm^3
• 极化性: 39.468254 Å^3
• 极化表面积: 86.8 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: 2.57
• LOG S: -2.75
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8