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

• ChemBase编号: 673534
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1[nH]c2c(c1CCNc1nc(nc(c1)C1CCNCC1)C)CCCC2
• Canonical SMILES: Cc1nc(NCCc2n[nH]c3c2CCCC3)cc(n1)C1CCNCC1
• InChI: InChI=1S/C19H28N6/c1-13-22-18(14-6-9-20-10-7-14)12-19(23-13)21-11-8-17-15-4-2-3-5-16(15)24-25-17/h12,14,20H,2-11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: KINSFMAGSTZZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-4-yl)-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-4-yl)-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-4-yl-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): -1.0398552
• LogD (pH = 7.4): -0.06201209
• Log P: 2.4368856
• 摩尔折射率: 102.868 cm^3
• 极化性: 37.850136 Å^3
• 极化表面积: 78.52 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: 2.88
• LOG S: -3.13
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5