1,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 358461
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c12c(c(nn2C)C)sc(n1)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C17H23N5O2S/c1-11-4-5-14(24-11)13(22-6-8-23-9-7-22)10-18-17-19-16-15(25-17)12(2)20-21(16)3/h4-5,13H,6-10H2,1-3H3,(H,18,19)
• InChIKey: LNWXWRLPKPZITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.240193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9851527
• LogD (pH = 7.4): 1.6635305
• Log P: 1.6849352
• 摩尔折射率: 109.4098 cm^3
• 极化性: 37.219677 Å^3
• 极化表面积: 68.35 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.65
• 极化表面积: 68.35 Å^2
• 可自由旋转的化学键: 5