N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 493946
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2cn(nc2)C(C)C)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H25N7/c1-12(2)25-11-15(9-20-25)10-23(5)18-19-8-7-16(21-18)17-13(3)22-24(6)14(17)4/h7-9,11-12H,10H2,1-6H3
• InChIKey: ZICROSRXKCIJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5514545
• LogD (pH = 7.4): 2.5541148
• Log P: 2.5541487
• 摩尔折射率: 123.1891 cm^3
• 极化性: 38.25416 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.1
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 11