5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 720639
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: c12c(nc(s1)N)CCN(C2)Cc1nn2c(c1)CNCCC2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H20N6S/c15-14-17-12-2-5-19(9-13(12)21-14)8-10-6-11-7-16-3-1-4-20(11)18-10/h6,16H,1-5,7-9H2,(H2,15,17)
• InChIKey: IJNSWNPRNCLVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.752905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4792097
• LogD (pH = 7.4): -1.0560609
• Log P: 0.23150058
• 摩尔折射率: 95.5144 cm^3
• 极化性: 31.812176 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: 0.32
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 2