4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 363087
• 分子式: C19H18N10
• 平均质量: 386.41322
• 单一同位素质量: 386.17159063
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2)C
• Canonical SMILES: Cc1nn(c(c1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C)c1[nH]nnn1
• InChI: InChI=1S/C19H18N10/c1-11-17(12(2)29(26-11)19-24-27-28-25-19)15-9-16(23-18-14(15)6-8-21-18)22-10-13-5-3-4-7-20-13/h3-9H,10H2,1-2H3,(H2,21,22,23)(H,24,25,27,28)
• InChIKey: FYCXMDLEPVXAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 5.908865
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4435017
• LogD (pH = 7.4): 0.5337412
• Log P: 1.3543949
• 摩尔折射率: 112.354 cm^3
• 极化性: 41.59553 Å^3
• 极化表面积: 125.88 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: 6
• 质子供体: 3
• Log P: 2.01
• LOG S: -2.43
• 极化表面积: 125.88 Å^2
• 可自由旋转的化学键: 5