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

• ChemBase编号: 636325
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12c(c(nc(n2)C)NCc2c3c(cnc2C)CNCC3)c(nn1C)C
• Canonical SMILES: Cc1nc(NCc2c(C)ncc3c2CCNC3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H23N7/c1-10-15(14-5-6-19-7-13(14)8-20-10)9-21-17-16-11(2)24-25(4)18(16)23-12(3)22-17/h8,19H,5-7,9H2,1-4H3,(H,21,22,23)
• InChIKey: CXBGZKPASBICHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.559313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1199274
• LogD (pH = 7.4): -0.5195157
• Log P: 0.9790771
• 摩尔折射率: 111.234 cm^3
• 极化性: 37.151474 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: 0.26
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 3