4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 710868
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1occc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1ccco1)C
• InChI: InChI=1S/C14H15N5O/c1-10-12(9-19(2)18-10)13-5-6-15-14(17-13)16-8-11-4-3-7-20-11/h3-7,9H,8H2,1-2H3,(H,15,16,17)
• InChIKey: JLQGRLCMYWXTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(furan-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-furylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.7153635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5761386
• LogD (pH = 7.4): 1.5782975
• Log P: 1.5783253
• 摩尔折射率: 88.1247 cm^3
• 极化性: 29.26053 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 1.51
• LOG S: -2.45
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4