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

• ChemBase编号: 767735
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: n1n2c(cc1CN(Cc1cnc(nc1)NC)C)CNCC2
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C14H21N7/c1-15-14-17-6-11(7-18-14)9-20(2)10-12-5-13-8-16-3-4-21(13)19-12/h5-7,16H,3-4,8-10H2,1-2H3,(H,15,17,18)
• InChIKey: FEMUNUJJMOZBLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.556244
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.119196
• LogD (pH = 7.4): -0.76644665
• Log P: -0.31667355
• 摩尔折射率: 95.5551 cm^3
• 极化性: 31.20784 Å^3
• 极化表面积: 70.9 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: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -0.69
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5