methyl 2-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 673250
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H26N6O3/c1-12-19(27)24(11-15(26)28-3)8-9-25(12)18-14-10-20-23(2)17(14)21-16(22-18)13-6-4-5-7-13/h10,12-13H,4-9,11H2,1-3H3
• InChIKey: WAXPQWZSUKDZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-2-oxopiperazin-1-yl)acetate
• 别名: methyl [4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-2-oxo-1-piperazinyl]acetate

理论计算性质

JChem

• Acid pKa: 19.58449
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8955137
• LogD (pH = 7.4): 1.8955754
• Log P: 1.8955761
• 摩尔折射率: 114.9525 cm^3
• 极化性: 39.523357 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.59
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5