2-amino-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 637209
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc2c(nc(s2)N)c(c1)C
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6OS/c1-9-4-10(5-13-14(9)20-16(17)24-13)15(23)19-7-11-6-12-8-18-2-3-22(12)21-11/h4-6,18H,2-3,7-8H2,1H3,(H2,17,20)(H,19,23)
• InChIKey: KZLRNOXXBBPJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-4-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.508108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0299588
• LogD (pH = 7.4): 0.67014086
• Log P: 1.0971637
• 摩尔折射率: 104.469 cm^3
• 极化性: 35.83736 Å^3
• 极化表面积: 97.86 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: 3
• Log P: 0.17
• LOG S: -3.15
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 3