N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 706183
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(nc(c2cnccc2)ccn1)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(c1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C16H16N4O/c1-12-5-6-14(21-12)11-20(2)16-18-9-7-15(19-16)13-4-3-8-17-10-13/h3-10H,11H2,1-2H3
• InChIKey: MGMMLQGUKJACMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6114314
• LogD (pH = 7.4): 2.6359282
• Log P: 2.6362498
• 摩尔折射率: 81.8574 cm^3
• 极化性: 31.642439 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.7
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4