6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 631313
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1c([nH]nc1C)C)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H31N5O3/c1-14-18(15(2)25-24-14)12-26(3)11-16-7-8-17(20(28)23-16)19(27)22-13-21(29)9-5-4-6-10-21/h7-8,29H,4-6,9-13H2,1-3H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: ZPPDDKASTSSTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.167877
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1925801
• LogD (pH = 7.4): 0.14227235
• Log P: 0.27727357
• 摩尔折射率: 115.1654 cm^3
• 极化性: 42.7648 Å^3
• 极化表面积: 110.35 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: 5
• 质子供体: 4
• Log P: -0.06
• LOG S: -4.34
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 7