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

• ChemBase编号: 728346
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: c1(nc(ccn1)C(C)C)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(c1nccc(n1)C(C)C)C
• InChI: InChI=1S/C14H19N3O/c1-10(2)13-7-8-15-14(16-13)17(4)9-12-6-5-11(3)18-12/h5-8,10H,9H2,1-4H3
• InChIKey: QKIJOMCRNIQABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-isopropyl-N-methyl-N-[(5-methyl-2-furyl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1857953
• LogD (pH = 7.4): 3.195612
• Log P: 3.1957388
• 摩尔折射率: 73.043 cm^3
• 极化性: 27.026194 Å^3
• 极化表面积: 42.16 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.2
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4