1-methyl-6-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 721485
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: c12nc(nc(c1cnn2C)NCc1n2c(nn1)CCCCC2)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1nnc2n1CCCCC2)c1cccnc1
• InChI: InChI=1S/C19H21N9/c1-27-19-14(11-22-27)18(23-17(24-19)13-6-5-8-20-10-13)21-12-16-26-25-15-7-3-2-4-9-28(15)16/h5-6,8,10-11H,2-4,7,9,12H2,1H3,(H,21,23,24)
• InChIKey: ZMEVCNAUWYYCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-(pyridin-3-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-pyridin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.639426
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2503631
• LogD (pH = 7.4): 1.2588375
• Log P: 1.2589467
• 摩尔折射率: 130.2128 cm^3
• 极化性: 40.162895 Å^3
• 极化表面积: 99.23 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: 1
• Log P: 0.24
• LOG S: -3.69
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 4