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

• ChemBase编号: 425566
• 分子式: C18H19N9O
• 平均质量: 377.40316
• 单一同位素质量: 377.17125627
• SMILES: c12nc(nc(c1cnn2C)NCCNc1[nH]c(=O)cc(n1)C)c1cnccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H19N9O/c1-11-8-14(28)24-18(23-11)21-7-6-20-16-13-10-22-27(2)17(13)26-15(25-16)12-4-3-5-19-9-12/h3-5,8-10H,6-7H2,1-2H3,(H,20,25,26)(H2,21,23,24,28)
• InChIKey: CAEDMMNFPPLYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-[(2-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)amino]-3H-pyrimidin-4-one
• 别名: 6-methyl-2-[(2-{[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)amino]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.101945
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.0670054
• LogD (pH = 7.4): 1.0863732
• Log P: 1.0945798
• 摩尔折射率: 128.4407 cm^3
• 极化性: 39.475975 Å^3
• 极化表面积: 122.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.62
• LOG S: -2.73
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 6