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

• ChemBase编号: 517852
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: N1(c2c(nc(nc2)NCc2c([nH]nc2C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CNc1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C18H20N6/c1-12-15(13(2)23-22-12)10-19-18-20-11-17-16(21-18)8-9-24(17)14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: IQYIIWGMJZUNOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.45
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.41

JChem

• 摩尔折射率: 97.018 cm^3
• 极化性: 35.04753 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.010422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2812986
• LogD (pH = 7.4): 2.2940378
• Log P: 2.294202