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

• ChemBase编号: 785414
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: n1[nH]c(c2c1CCCC2)CCNCc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: N(Cc1cnc(nc1)c1ccc2c(c1)cccc2)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H25N5/c1-2-6-19-13-20(10-9-18(19)5-1)24-26-15-17(16-27-24)14-25-12-11-23-21-7-3-4-8-22(21)28-29-23/h1-2,5-6,9-10,13,15-16,25H,3-4,7-8,11-12,14H2,(H,28,29)
• InChIKey: PMOQVQDXXSGHLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.17048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0873638
• LogD (pH = 7.4): 2.6305904
• Log P: 4.203931
• 摩尔折射率: 127.9329 cm^3
• 极化性: 46.259132 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.9
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6