methyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 578950
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cnc(nc1)c1cc2c(cc1)cccc2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H25N5/c1-29(16-23-21-8-4-5-9-22(21)27-28-23)15-17-13-25-24(26-14-17)20-11-10-18-6-2-3-7-19(18)12-20/h2-3,6-7,10-14H,4-5,8-9,15-16H2,1H3,(H,27,28)
• InChIKey: MEZCSTFKAHYDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-[2-(2-naphthyl)pyrimidin-5-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.82041
• LogD (pH = 7.4): 4.594072
• Log P: 4.62235
• 摩尔折射率: 128.4178 cm^3
• 极化性: 46.340782 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.77
• LOG S: -4.21
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5