3-methyl-1-[1-(6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 559929
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)c2cnc(NCc3cn(nc3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1cnn(c1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)9-19(27)18-5-4-8-26(14-18)21(28)17-6-7-20(23-12-17)22-10-16-11-24-25(3)13-16/h6-7,11-13,15,18H,4-5,8-10,14H2,1-3H3,(H,22,23)
• InChIKey: GXMJBBBQORTOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{[(1-methylpyrazol-4-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-{1-[(6-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 18.845072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.146971
• LogD (pH = 7.4): 2.262199
• Log P: 2.263902
• 摩尔折射率: 122.3517 cm^3
• 极化性: 41.173885 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7