6-(propan-2-yl)-N4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 482246
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(nc(cc1NCC1(CC1)Cn1nccc1)C(C)C)N
• Canonical SMILES: Nc1nc(NCC2(CC2)Cn2cccn2)cc(n1)C(C)C
• InChI: InChI=1S/C15H22N6/c1-11(2)12-8-13(20-14(16)19-12)17-9-15(4-5-15)10-21-7-3-6-18-21/h3,6-8,11H,4-5,9-10H2,1-2H3,(H3,16,17,19,20)
• InChIKey: OMVLRNONSJPRLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-N4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.997936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35171828
• LogD (pH = 7.4): 1.5979667
• Log P: 2.1392133
• 摩尔折射率: 96.4838 cm^3
• 极化性: 31.064297 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 2.5
• LOG S: -3.41
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6