6-(aminomethyl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 858190
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1[nH]c2c(c1CCNc1nc(nc(c1)CN)C)CCCC2
• Canonical SMILES: NCc1cc(NCCc2n[nH]c3c2CCCC3)nc(n1)C
• InChI: InChI=1S/C15H22N6/c1-10-18-11(9-16)8-15(19-10)17-7-6-14-12-4-2-3-5-13(12)20-21-14/h8H,2-7,9,16H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: BPSITFJCHZTQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine
• 别名: 6-(aminomethyl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.169655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2750969
• LogD (pH = 7.4): 0.41108146
• Log P: 1.5111628
• 摩尔折射率: 85.7961 cm^3
• 极化性: 31.289995 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: 1.58
• LOG S: -1.63
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5