4-(pyrrolidin-1-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine

• ChemBase编号: 791179
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c(cc(nc1N)c1cc(C(N2CCCC2)C)ccc1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)c1cccc(c1)C(N1CCCC1)C)N1CCCC1
• InChI: InChI=1S/C20H27N5/c1-15(24-9-2-3-10-24)16-7-6-8-17(13-16)18-14-19(23-20(21)22-18)25-11-4-5-12-25/h6-8,13-15H,2-5,9-12H2,1H3,(H2,21,22,23)
• InChIKey: PJQISVCHUSLDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyrrolidin-1-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• 别名: 4-pyrrolidin-1-yl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.740154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71783215
• LogD (pH = 7.4): 1.5420889
• Log P: 3.8047392
• 摩尔折射率: 104.9185 cm^3
• 极化性: 40.28436 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.22
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4