N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-ethylpyrimidin-4-amine

• ChemBase编号: 426954
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(Cc2ccccc2)CC(CC1)CCNc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4/c1-2-18-12-19(22-15-21-18)20-10-8-17-9-11-23(14-17)13-16-6-4-3-5-7-16/h3-7,12,15,17H,2,8-11,13-14H2,1H3,(H,20,21,22)
• InChIKey: VVJUPZVNOPXZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-ethylpyrimidin-4-amine
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-ethylpyrimidin-4-amine
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-ethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7872812
• LogD (pH = 7.4): 0.8449118
• Log P: 3.160757
• 摩尔折射率: 97.3297 cm^3
• 极化性: 36.58271 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.5
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7