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

• ChemBase编号: 632470
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc(cc(n1)C)NCCc1c2c(n[nH]1)CCCC2)c1cnccc1
• Canonical SMILES: Cc1cc(NCCc2[nH]nc3c2CCCC3)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H22N6/c1-13-11-18(23-19(22-13)14-5-4-9-20-12-14)21-10-8-17-15-6-2-3-7-16(15)24-25-17/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: YBGLYAWYEJYOJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.168348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2852364
• LogD (pH = 7.4): 2.8155198
• Log P: 2.8289843
• 摩尔折射率: 111.1766 cm^3
• 极化性: 37.303738 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 2.81
• LOG S: -4.04
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5