2-methoxy-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 776970
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C1(C(=O)N2CCCC2)NCCN(C1)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C15H23N5O2/c1-22-15-17-8-12(9-18-15)10-19-7-4-16-13(11-19)14(21)20-5-2-3-6-20/h8-9,13,16H,2-7,10-11H2,1H3
• InChIKey: OCXAGIBRAXUTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-methoxy-5-{[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5997765
• LogD (pH = 7.4): -0.8757587
• Log P: -0.2875348
• 摩尔折射率: 83.4161 cm^3
• 极化性: 32.29978 Å^3
• 极化表面积: 70.59 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.37
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4