N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidin-4-amine

• ChemBase编号: 571626
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(oc(cc1)C)CN1CCC(CNc2ncncc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1ccncn1
• InChI: InChI=1S/C16H22N4O/c1-13-2-3-15(21-13)11-20-8-5-14(6-9-20)10-18-16-4-7-17-12-19-16/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,17,18,19)
• InChIKey: SXAOQROYXMXSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidin-4-amine
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6675447
• LogD (pH = 7.4): 0.25584707
• Log P: 1.588659
• 摩尔折射率: 85.6519 cm^3
• 极化性: 31.583214 Å^3
• 极化表面积: 54.19 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: 1
• Log P: 2.34
• LOG S: -2.14
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5