1,3-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 623978
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nc3c(s2)c(nn3C)C)nc2c1CCCC2
• InChI: InChI=1S/C16H20N6S/c1-9-11-6-4-5-7-12(11)19-13(18-9)8-17-16-20-15-14(23-16)10(2)21-22(15)3/h4-8H2,1-3H3,(H,17,20)
• InChIKey: IQXDTAKPJHUCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.683556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6806622
• LogD (pH = 7.4): 2.681164
• Log P: 2.6811726
• 摩尔折射率: 102.9303 cm^3
• 极化性: 34.328888 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.32
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3