N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 466893
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1n(c2c(c1C)c(ncn2)NCC(c1ncccc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccccn1)CNc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H21N7/c1-11-14-15(19-10-20-16(14)23(4)21-11)18-9-13(22(2)3)12-7-5-6-8-17-12/h5-8,10,13H,9H2,1-4H3,(H,18,19,20)
• InChIKey: FQHAPAMDNGKBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~2~-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~,N~1~-dimethyl-1-(2-pyridinyl)-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 17.75038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.037779
• LogD (pH = 7.4): 0.662865
• Log P: 0.88141465
• 摩尔折射率: 102.7027 cm^3
• 极化性: 34.43664 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: 0.02
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5