N-[(3S)-1-benzylpyrrolidin-3-yl]-4-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 381301
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c(nc(c(c1)C)CC)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1nc(ncc1C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4/c1-3-17-14(2)11-19-18(21-17)20-16-9-10-22(13-16)12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H,19,20,21)/t16-/m0/s1
• InChIKey: SIUWSGRZQOBJME-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-4-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-4-ethyl-5-methylpyrimidin-2-amine
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-4-ethyl-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.365992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29939815
• LogD (pH = 7.4): 2.0362217
• Log P: 3.2379465
• 摩尔折射率: 92.32 cm^3
• 极化性: 34.662506 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.36
• LOG S: -3.53
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5