methyl 2-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}pentanoate

• ChemBase编号: 363001
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(C(=O)OC)CCC)c(nn2C)C
• Canonical SMILES: CCCC(C(=O)OC)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H22N6O2/c1-5-8-13(18(25)26-4)20-16-14-11(2)23-24(3)17(14)22-15(21-16)12-9-6-7-10-19-12/h6-7,9-10,13H,5,8H2,1-4H3,(H,20,21,22)
• InChIKey: JBNXQSNBUIPUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}pentanoate
• IUPAC传统名: methyl 2-{[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}pentanoate
• 别名: methyl N-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]norvalinate

理论计算性质

JChem

• Acid pKa: 18.435556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7749517
• LogD (pH = 7.4): 2.7750547
• Log P: 2.775056
• 摩尔折射率: 120.3596 cm^3
• 极化性: 38.055206 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7