1,3-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 584435
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1cccc(c1)CN1CCCC1)C
• InChI: InChI=1S/C18H23N5S/c1-13-16-17(22(2)21-13)20-18(24-16)19-11-14-6-5-7-15(10-14)12-23-8-3-4-9-23/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: RZQBDPHHVIDOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)benzyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.062822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4036269
• LogD (pH = 7.4): 1.0432198
• Log P: 2.9124103
• 摩尔折射率: 111.1891 cm^3
• 极化性: 37.854683 Å^3
• 极化表面积: 45.98 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.18
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5