1,3-dimethyl-5-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 669986
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: Cc1cc(NCc2ccc3c(c2)n(C)c(=O)n3C)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c1-13-9-18(24-19(23-13)15-5-4-8-21-12-15)22-11-14-6-7-16-17(10-14)26(3)20(27)25(16)2/h4-10,12H,11H2,1-3H3,(H,22,23,24)
• InChIKey: UDRRYMJQINBNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-{[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]methyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 19.07102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5318449
• LogD (pH = 7.4): 3.0399215
• Log P: 3.0523825
• 摩尔折射率: 115.8565 cm^3
• 极化性: 39.361927 Å^3
• 极化表面积: 74.25 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: 2.5
• LOG S: -3.96
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4