2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide

• ChemBase编号: 758352
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1n2c(=NCCC2)sc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C15H22N6OS/c1-9-12(10(2)20-19-9)13(16)14(22)17-6-4-11-8-23-15-18-5-3-7-21(11)15/h8,13H,3-7,16H2,1-2H3,(H,17,22)(H,19,20)
• InChIKey: HPPFLSVFCWSCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• 别名: 2-amino-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.720062
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.203813
• LogD (pH = 7.4): -1.384753
• Log P: -0.9755731
• 摩尔折射率: 94.5521 cm^3
• 极化性: 35.07861 Å^3
• 极化表面积: 99.4 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: -0.36
• LOG S: -2.64
• 极化表面积: 99.4 Å^2
• 可自由旋转的化学键: 5