1-(2-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 833264
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C18H23N5O/c1-11-5-6-15-17(14(11)4)22-16(21-15)10-19-7-8-23-13(3)9-12(2)20-18(23)24/h5-6,9,19H,7-8,10H2,1-4H3,(H,21,22)
• InChIKey: FDDSOYLBDNEWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.079352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27801654
• LogD (pH = 7.4): 1.3686585
• Log P: 1.7817545
• 摩尔折射率: 95.928 cm^3
• 极化性: 37.243305 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.12
• LOG S: -3.38
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5