N-[(5-methoxy-1H-indol-2-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 710320
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(c(nc(n1)CCC)NCc1[nH]c3c(c1)cc(cc3)OC)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cc3c([nH]2)ccc(c3)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H22N6O/c1-4-5-17-23-18(15-11-21-25(2)19(15)24-17)20-10-13-8-12-9-14(26-3)6-7-16(12)22-13/h6-9,11,22H,4-5,10H2,1-3H3,(H,20,23,24)
• InChIKey: GHKGOSSWRPALGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.94068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9922965
• LogD (pH = 7.4): 3.1215012
• Log P: 3.1234274
• 摩尔折射率: 114.3054 cm^3
• 极化性: 39.694977 Å^3
• 极化表面积: 80.65 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.81
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 6