4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 853684
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2oc(cc2)C)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C16H19N5O/c1-11-5-6-13(22-11)9-20(3)16-17-8-7-15(18-16)14-10-21(4)19-12(14)2/h5-8,10H,9H2,1-4H3
• InChIKey: ZLJWZHKWWHNNQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4115233
• LogD (pH = 7.4): 2.4131317
• Log P: 2.4131522
• 摩尔折射率: 97.5092 cm^3
• 极化性: 32.867702 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: 2.42
• LOG S: -3.43
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4