3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide

• ChemBase编号: 482153
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(CCc1cc2n(n1)CCNC2)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H24N6OS/c24-16(3-2-13-10-15-11-18-7-9-23(15)21-13)19-6-4-14-12-25-17-20-5-1-8-22(14)17/h10,12,18H,1-9,11H2,(H,19,24)
• InChIKey: HZVDNJQPEOEJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.518216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.215186
• LogD (pH = 7.4): -1.2902038
• Log P: -0.7354787
• 摩尔折射率: 112.3649 cm^3
• 极化性: 38.10739 Å^3
• 极化表面积: 74.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.12
• 极化表面积: 74.55 Å^2
• 可自由旋转的化学键: 6