4-[2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine

• ChemBase编号: 333073
• 分子式: C18H24N8S
• 平均质量: 384.50176
• 单一同位素质量: 384.18446381
• SMILES: c12n(nc(c1)CN(CCc1c(ncs1)C)C)CCN(c1nc(ncc1)N)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)c1ccnc(n1)N)CCc1scnc1C
• InChI: InChI=1S/C18H24N8S/c1-13-16(27-12-21-13)4-6-24(2)10-14-9-15-11-25(7-8-26(15)23-14)17-3-5-20-18(19)22-17/h3,5,9,12H,4,6-8,10-11H2,1-2H3,(H2,19,20,22)
• InChIKey: BEPIAIDQAAEBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine
• 别名: 4-[2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.820263
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.778379
• LogD (pH = 7.4): 0.91246897
• Log P: 1.4615116
• 摩尔折射率: 120.6178 cm^3
• 极化性: 39.893074 Å^3
• 极化表面积: 88.99 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.45
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 6