N,N-dimethyl-5-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 499413
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cnc(nc1)N(C)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C13H20N6/c1-10-12(7-16-17-10)9-19(4)8-11-5-14-13(15-6-11)18(2)3/h5-7H,8-9H2,1-4H3,(H,16,17)
• InChIKey: HSTAWUPTNIHDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.941817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6955321
• LogD (pH = 7.4): 0.75170267
• Log P: 0.93798935
• 摩尔折射率: 78.5311 cm^3
• 极化性: 28.568787 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 1.26
• LOG S: -1.17
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5