N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 757344
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccncc1)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C19H28N6O/c1-15-18(13-24(3)22-15)21-19(26)14-25(12-16-4-8-20-9-5-16)17-6-10-23(2)11-7-17/h4-5,8-9,13,17H,6-7,10-12,14H2,1-3H3,(H,21,26)
• InChIKey: UOGWHJNNTHRCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-(1,3-dimethyl-1H-pyrazol-4-yl)-N~2~-(1-methyl-4-piperidinyl)-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.33047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4337869
• LogD (pH = 7.4): -1.5339677
• Log P: 0.19529171
• 摩尔折射率: 115.7517 cm^3
• 极化性: 39.447247 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.85
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6