N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(4-methylbenzoyl)piperidin-4-amine

• ChemBase编号: 692186
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(C(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C19H23N5OS/c1-12-4-6-14(7-5-12)18(25)24-10-8-15(9-11-24)20-19-21-17-16(26-19)13(2)22-23(17)3/h4-7,15H,8-11H2,1-3H3,(H,20,21)
• InChIKey: WJFFZRGAVZRFNP-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}-1-(4-methylbenzoyl)piperidin-4-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(4-methylbenzoyl)piperidin-4-amine
• 别名: 1,3-dimethyl-N-[1-(4-methylbenzoyl)piperidin-4-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.500942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4615207
• LogD (pH = 7.4): 2.4620328
• Log P: 2.4620392
• 摩尔折射率: 115.9268 cm^3
• 极化性: 39.102074 Å^3
• 极化表面积: 63.05 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: 2.34
• LOG S: -3.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3