6-(methoxymethyl)-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 778921
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(c(nc(n1)COC)NCc1nc3c(c(n1)C)CCCC3)cnn2C
• Canonical SMILES: COCc1nc(NCc2nc(C)c3c(n2)CCCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7O/c1-11-12-6-4-5-7-14(12)22-15(21-11)9-19-17-13-8-20-25(2)18(13)24-16(23-17)10-26-3/h8H,4-7,9-10H2,1-3H3,(H,19,23,24)
• InChIKey: XCLVEKAYHQDXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.396439
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0697792
• LogD (pH = 7.4): 2.0707831
• Log P: 2.070796
• 摩尔折射率: 111.9286 cm^3
• 极化性: 37.366936 Å^3
• 极化表面积: 90.64 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: 1
• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5