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

• ChemBase编号: 836706
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CNc1sc2c(n1)n(nc2C)C)N1CCCC1
• InChI: InChI=1S/C18H21N5OS/c1-12-15-16(22(2)21-12)20-18(25-15)19-11-13-5-7-14(8-6-13)17(24)23-9-3-4-10-23/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)
• InChIKey: NUFNSTWNTZVTBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.268495
• LogD (pH = 7.4): 2.2689996
• Log P: 2.269006
• 摩尔折射率: 111.5182 cm^3
• 极化性: 37.33551 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4