N6-cyclopropyl-N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine

• ChemBase编号: 559067
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Nc1nc(NC2CC2)cc(n1)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C15H21N7/c1-22(8-11-6-12(21-20-11)9-2-3-9)14-7-13(17-10-4-5-10)18-15(16)19-14/h6-7,9-10H,2-5,8H2,1H3,(H,20,21)(H3,16,17,18,19)
• InChIKey: CZQCSVPWLKFGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N~4~-methylpyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 14.068069
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.50305814
• LogD (pH = 7.4): 1.7334828
• Log P: 1.8683567
• 摩尔折射率: 89.9502 cm^3
• 极化性: 31.559856 Å^3
• 极化表面积: 95.75 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: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.37
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6