2-(propan-2-yl)-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 828782
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(nccc1CN1CCC(Oc2ncccn2)CC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C17H23N5O/c1-13(2)16-18-9-4-14(21-16)12-22-10-5-15(6-11-22)23-17-19-7-3-8-20-17/h3-4,7-9,13,15H,5-6,10-12H2,1-2H3
• InChIKey: ZCTTVOYUPHEQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0608846
• LogD (pH = 7.4): 2.0633879
• Log P: 2.116816
• 摩尔折射率: 89.1631 cm^3
• 极化性: 34.32062 Å^3
• 极化表面积: 64.03 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: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.2
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5