6-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine

• ChemBase编号: 719599
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(ncn1)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N6/c24-20-13-21(26-15-25-20)29-12-11-19-18(14-29)23(28-27-19)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,13,15,22H,11-12,14H2,(H,27,28)(H2,24,25,26)
• InChIKey: QKXVLHMJDZWIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine
• 别名: 6-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.374845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.410142
• LogD (pH = 7.4): 3.7202332
• Log P: 3.920114
• 摩尔折射率: 118.0587 cm^3
• 极化性: 42.872902 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.16
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4