6-(2-aminoethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methylpyrimidin-4-amine

• ChemBase编号: 523415
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1[nH]c2c(c1CNc1nc(nc(c1)CCN)C)CCC2
• Canonical SMILES: NCCc1cc(NCc2n[nH]c3c2CCC3)nc(n1)C
• InChI: InChI=1S/C14H20N6/c1-9-17-10(5-6-15)7-14(18-9)16-8-13-11-3-2-4-12(11)19-20-13/h7H,2-6,8,15H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: NKPCIVXJEFQKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methylpyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-2-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.415937
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2875865
• LogD (pH = 7.4): -1.0501494
• Log P: 1.0909235
• 摩尔折射率: 81.1951 cm^3
• 极化性: 29.452333 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -0.88
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5