N-methyl-3-[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]propanamide

• ChemBase编号: 630672
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: n1n2c(cc1CN(CCC(=O)NC)C)CNCC2
• Canonical SMILES: CNC(=O)CCN(Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C12H21N5O/c1-13-12(18)3-5-16(2)9-10-7-11-8-14-4-6-17(11)15-10/h7,14H,3-6,8-9H2,1-2H3,(H,13,18)
• InChIKey: IXGGGVKCCDIOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]propanamide
• IUPAC传统名: N-methyl-3-[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.607724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9545875
• LogD (pH = 7.4): -1.7941986
• Log P: -1.137471
• 摩尔折射率: 81.6413 cm^3
• 极化性: 27.162813 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: -1.79
• LOG S: -0.81
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5