1,3-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 625470
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H21N5S/c1-11-15-16(22(3)20-11)19-17(23-15)18-9-14-8-12-6-4-5-7-13(12)10-21(14)2/h4-7,14H,8-10H2,1-3H3,(H,18,19)
• InChIKey: VLBBFDPSYFYKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.46524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015185004
• LogD (pH = 7.4): 1.7580324
• Log P: 2.6835163
• 摩尔折射率: 106.1043 cm^3
• 极化性: 35.93823 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.2
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 3