N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,4-dimethyl-2-(piperidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 727349
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)c1c(nc(nc1)N1CCCCC1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N1CCCCC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H26N6O/c1-13-16(11-19-18(21-13)24-8-6-5-7-9-24)17(25)22(3)12-15-10-20-23(4)14(15)2/h10-11H,5-9,12H2,1-4H3
• InChIKey: YKLRCIAINZXWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,4-dimethyl-2-(piperidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,4-dimethyl-2-(piperidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,4-dimethyl-2-piperidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4671227
• LogD (pH = 7.4): 1.4681752
• Log P: 1.4681885
• 摩尔折射率: 111.3679 cm^3
• 极化性: 36.37942 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4