5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-benzylpyrimidin-2-amine

• ChemBase编号: 857721
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(ncc(CN2CC(CC2)CN)cn1)NCc1ccccc1
• Canonical SMILES: NCC1CCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C17H23N5/c18-8-15-6-7-22(12-15)13-16-10-20-17(21-11-16)19-9-14-4-2-1-3-5-14/h1-5,10-11,15H,6-9,12-13,18H2,(H,19,20,21)
• InChIKey: KHRXQLCMLVVHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-benzylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-benzylpyrimidin-2-amine
• 别名: 5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-benzylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7996297
• LogD (pH = 7.4): -1.7680539
• Log P: 1.1359361
• 摩尔折射率: 91.5174 cm^3
• 极化性: 34.49587 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.2
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6