2,4-dimethyl-5-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 826266
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(C(=O)N2CCC(Oc3ncccn3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C16H19N5O2/c1-11-14(10-19-12(2)20-11)15(22)21-8-4-13(5-9-21)23-16-17-6-3-7-18-16/h3,6-7,10,13H,4-5,8-9H2,1-2H3
• InChIKey: MVSPPAFLWYOPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyrimidine
• 别名: 2,4-dimethyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.28940424
• LogD (pH = 7.4): 0.28966403
• Log P: 0.28966734
• 摩尔折射率: 85.4045 cm^3
• 极化性: 31.915154 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.5
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 3