N4,5-dimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 589850
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c(N(CC2CN(c3ccccc3)CC2)C)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N(CC1CCN(C1)c1ccccc1)C)C
• InChI: InChI=1S/C17H23N5/c1-13-10-19-17(18)20-16(13)21(2)11-14-8-9-22(12-14)15-6-4-3-5-7-15/h3-7,10,14H,8-9,11-12H2,1-2H3,(H2,18,19,20)
• InChIKey: CYEDJVVZLZRUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,5-dimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,5-dimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~,5-dimethyl-N~4~-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.628773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6901243
• LogD (pH = 7.4): 2.9129329
• Log P: 3.0910335
• 摩尔折射率: 93.2198 cm^3
• 极化性: 33.63515 Å^3
• 极化表面积: 58.28 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.13
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4