N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 481526
• 分子式: C14H17N5S2
• 平均质量: 319.44828
• 单一同位素质量: 319.09253757
• SMILES: c12c(c(nn2C)C)sc(n1)NC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H17N5S2/c1-7-12-13(19(3)18-7)17-14(21-12)16-9-5-4-6-10-11(9)15-8(2)20-10/h9H,4-6H2,1-3H3,(H,16,17)
• InChIKey: KRLNSIGRBHMTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• 别名: N-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

理论计算性质

JChem

• Acid pKa: 12.90109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6987927
• LogD (pH = 7.4): 2.7019258
• Log P: 2.701967
• 摩尔折射率: 96.4273 cm^3
• 极化性: 32.15072 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.96
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2