1,3-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 834467
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H25N5OS/c1-11-13-14(20(3)18-11)17-15(22-13)16-7-4-10-21-12-5-8-19(2)9-6-12/h12H,4-10H2,1-3H3,(H,16,17)
• InChIKey: SMDFMOYRFCBZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 15.059428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3186553
• LogD (pH = 7.4): -0.7226107
• Log P: 0.88053334
• 摩尔折射率: 101.8528 cm^3
• 极化性: 34.49917 Å^3
• 极化表面积: 55.21 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: 1
• Log P: 1.99
• LOG S: -2.25
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6