N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 635107
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1c2c(ncn1)[nH]cc2)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H18N6/c1-21(15-11-6-7-16-14(11)17-9-18-15)8-13-10-4-2-3-5-12(10)19-20-13/h6-7,9H,2-5,8H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: LLWKERJUOLIYTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0559614
• LogD (pH = 7.4): 2.3563292
• Log P: 2.5449378
• 摩尔折射率: 83.795 cm^3
• 极化性: 30.781202 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.22
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3