N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 550838
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2oc(cc2)C)C)ncc1
• Canonical SMILES: Cc1ccc(o1)CN(c1nccc(n1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H21N5O/c1-11-6-7-14(23-11)10-21(4)17-18-9-8-15(19-17)16-12(2)20-22(5)13(16)3/h6-9H,10H2,1-5H3
• InChIKey: IGMATCAQDNMFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6101577
• LogD (pH = 7.4): 2.6126814
• Log P: 2.6127136
• 摩尔折射率: 102.6589 cm^3
• 极化性: 34.630016 Å^3
• 极化表面积: 59.98 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: 2.39
• LOG S: -3.51
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4