4-cyclopropyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 599386
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(cc(C2CC2)ncn1)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: C1CCN(C1)CCN1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H27N5/c1-2-6-20(5-1)7-8-21-9-11-22(12-10-21)17-13-16(15-3-4-15)18-14-19-17/h13-15H,1-12H2
• InChIKey: SAZZUJSWNQKOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7878453
• LogD (pH = 7.4): -0.20666595
• Log P: 1.9349648
• 摩尔折射率: 91.0653 cm^3
• 极化性: 34.402897 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.77
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5