4-(2,6-dimethylpyridin-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 666339
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n12nc(cc1CNCC2)CNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N7/c1-12-3-4-16(13(2)22-12)17-5-6-20-18(23-17)21-10-14-9-15-11-19-7-8-25(15)24-14/h3-6,9,19H,7-8,10-11H2,1-2H3,(H,20,21,23)
• InChIKey: AVLQGVCVPXAIBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.857217
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7647487
• LogD (pH = 7.4): 0.38205412
• Log P: 0.8200733
• 摩尔折射率: 108.8027 cm^3
• 极化性: 37.743946 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.04
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4