6-methyl-N4-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrimidine-2,4-diamine

• ChemBase编号: 772882
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c(nc(cc1NCCc1nc2c(c(n1)C)CCC2)C)N
• Canonical SMILES: Cc1cc(NCCc2nc(C)c3c(n2)CCC3)nc(n1)N
• InChI: InChI=1S/C15H20N6/c1-9-8-14(21-15(16)18-9)17-7-6-13-19-10(2)11-4-3-5-12(11)20-13/h8H,3-7H2,1-2H3,(H3,16,17,18,21)
• InChIKey: UTLJIWSAXVEPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.048462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07271342
• LogD (pH = 7.4): 0.9718198
• Log P: 1.7659589
• 摩尔折射率: 85.0034 cm^3
• 极化性: 30.399004 Å^3
• 极化表面积: 89.61 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: 2
• Log P: 2.43
• LOG S: -3.17
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4