N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-ethyl-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 450965
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c(c(c(nc1N)C)CC)NCc1nc2c(cn1)CCC2
• Canonical SMILES: CCc1c(NCc2ncc3c(n2)CCC3)nc(nc1C)N
• InChI: InChI=1S/C15H20N6/c1-3-11-9(2)19-15(16)21-14(11)18-8-13-17-7-10-5-4-6-12(10)20-13/h7H,3-6,8H2,1-2H3,(H3,16,18,19,21)
• InChIKey: RSFZJNZNYHLMCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.330786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.53408
• LogD (pH = 7.4): 1.7614421
• Log P: 2.2944968
• 摩尔折射率: 85.3547 cm^3
• 极化性: 30.473412 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: 2.66
• LOG S: -2.92
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4