1-(4-methyl-2-{[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 735943
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(C(Nc2nc(c(cn2)C(=O)C)C)c2ccccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(c1ccccc1)Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H19N5O/c1-12-15(13(2)24)11-20-18(21-12)22-16(14-7-5-4-6-8-14)17-19-9-10-23(17)3/h4-11,16H,1-3H3,(H,20,21,22)
• InChIKey: FWOZJCJCTAJNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[(1-methylimidazol-2-yl)(phenyl)methyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 10.888695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2766222
• LogD (pH = 7.4): 1.7173905
• Log P: 1.7295923
• 摩尔折射率: 94.0054 cm^3
• 极化性: 34.778923 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5