2-(ethylamino)-4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 372620
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C15H22N6OS/c1-3-17-15-19-10(2)13(23-15)14(22)18-8-11-7-12-9-16-5-4-6-21(12)20-11/h7,16H,3-6,8-9H2,1-2H3,(H,17,19)(H,18,22)
• InChIKey: HMDAZVJRDBEGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-4-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.169815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8011599
• LogD (pH = 7.4): -1.1724731
• Log P: 0.08459045
• 摩尔折射率: 103.0485 cm^3
• 极化性: 33.90421 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.76
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 5