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

• ChemBase编号: 524518
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(nccc1CN(Cc1oc(cc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H21N3O/c1-11(2)15-16-8-7-13(17-15)9-18(4)10-14-6-5-12(3)19-14/h5-8,11H,9-10H2,1-4H3
• InChIKey: OFPIYUARTLMDEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8347751
• LogD (pH = 7.4): 2.7296464
• Log P: 2.7694075
• 摩尔折射率: 76.7218 cm^3
• 极化性: 29.254269 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 2.08
• LOG S: -1.86
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5