4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(trimethyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 367605
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1nc(c(n1C)C)C
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1nc(c(n1C)C)C
• InChI: InChI=1S/C18H25N7/c1-6-9-25-14(4)15(10-21-25)16-7-8-19-18(23-16)20-11-17-22-12(2)13(3)24(17)5/h7-8,10H,6,9,11H2,1-5H3,(H,19,20,23)
• InChIKey: PDDUBQWWVHYHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(trimethyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-[(trimethylimidazol-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.438998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1010269
• LogD (pH = 7.4): 1.9335122
• Log P: 1.9749042
• 摩尔折射率: 112.4843 cm^3
• 极化性: 38.1871 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.15
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6