N-(furan-3-ylmethyl)-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 437861
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(C(=O)N(Cc2cocc2)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C18H17N3O2/c1-13-19-10-16(17(20-13)15-6-4-3-5-7-15)18(22)21(2)11-14-8-9-23-12-14/h3-10,12H,11H2,1-2H3
• InChIKey: RHIDRASOLMIIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-(3-furylmethyl)-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7532842
• LogD (pH = 7.4): 2.753444
• Log P: 2.753446
• 摩尔折射率: 88.1087 cm^3
• 极化性: 34.231556 Å^3
• 极化表面积: 59.23 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: 1.25
• LOG S: -2.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4