2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-4-amine

• ChemBase编号: 561131
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: N1(C(c2ccc(c3cc(N)ccn3)cc2)C)CCCC1
• Canonical SMILES: Nc1ccnc(c1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C17H21N3/c1-13(20-10-2-3-11-20)14-4-6-15(7-5-14)17-12-16(18)8-9-19-17/h4-9,12-13H,2-3,10-11H2,1H3,(H2,18,19)
• InChIKey: USDQICAYHREHRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1219594
• LogD (pH = 7.4): -0.3843883
• Log P: 2.7234924
• 摩尔折射率: 83.8682 cm^3
• 极化性: 33.460617 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.87
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3