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

• ChemBase编号: 775982
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c12nc(nc(c1cnn2C)NCCc1[nH]c(=O)cc(n1)C)c1cnccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H18N8O/c1-11-8-15(27)23-14(22-11)5-7-20-17-13-10-21-26(2)18(13)25-16(24-17)12-4-3-6-19-9-12/h3-4,6,8-10H,5,7H2,1-2H3,(H,20,24,25)(H,22,23,27)
• InChIKey: IBWVTXYNSKNDTI-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)-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)-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)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.247043
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.97927004
• LogD (pH = 7.4): 0.98185515
• Log P: 0.9875612
• 摩尔折射率: 124.9766 cm^3
• 极化性: 38.332504 Å^3
• 极化表面积: 109.98 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: 2
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5