N,N-dimethyl-5-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 383113
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: N1(CCN(Cc2cnc(N(C)C)cc2)CC1)C1CCNC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)C1CNCC1)C
• InChI: InChI=1S/C16H27N5/c1-19(2)16-4-3-14(11-18-16)13-20-7-9-21(10-8-20)15-5-6-17-12-15/h3-4,11,15,17H,5-10,12-13H2,1-2H3
• InChIKey: KSZFJSJEUFHADB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.36716
• LogD (pH = 7.4): -2.4969625
• Log P: 0.83038956
• 摩尔折射率: 88.527 cm^3
• 极化性: 33.95644 Å^3
• 极化表面积: 34.64 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: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: 0.01
• 极化表面积: 34.64 Å^2
• 可自由旋转的化学键: 4