N-methyl-5-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 707480
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: N1(c2c(nc(nc2)N(CCc2c[nH]nc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(c1ncc2c(n1)CCN2c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C18H20N6/c1-23(9-7-14-11-20-21-12-14)18-19-13-17-16(22-18)8-10-24(17)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,20,21)
• InChIKey: QBPYRBMNHRBJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-methyl-5-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.512046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8791924
• LogD (pH = 7.4): 2.8870957
• Log P: 2.8871975
• 摩尔折射率: 96.2666 cm^3
• 极化性: 35.131634 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.52
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5