ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl}){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 465762
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(ncc(c1)CN(Cc1cnc(nc1)c1occc1)CC)C(C)C
• Canonical SMILES: CCN(Cc1cnn(c1)C(C)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H23N5O/c1-4-22(12-16-10-21-23(13-16)14(2)3)11-15-8-19-18(20-9-15)17-6-5-7-24-17/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: WQMBZRBFGCJQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl}){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})[(1-isopropylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(2-furyl)pyrimidin-5-yl]methyl}-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9289443
• LogD (pH = 7.4): 2.377834
• Log P: 2.5642698
• 摩尔折射率: 116.499 cm^3
• 极化性: 36.426907 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.36
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7