N4-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 345657
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c(c(cnc1N)CC)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1cnc(nc1NC1CCN(C1)Cc1ccccc1)N
• InChI: InChI=1S/C17H23N5/c1-2-14-10-19-17(18)21-16(14)20-15-8-9-22(12-15)11-13-6-4-3-5-7-13/h3-7,10,15H,2,8-9,11-12H2,1H3,(H3,18,19,20,21)
• InChIKey: CAKHKJDHQHRPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.580082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2782408
• LogD (pH = 7.4): 1.3027066
• Log P: 2.6161408
• 摩尔折射率: 92.7165 cm^3
• 极化性: 34.02261 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -2.29
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5