1-methyl-4-(pyrimidin-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 647297
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1ncccn1
• Canonical SMILES: CN1C(=O)CN(C(=O)c2c1cccc2)Cc1ncccn1
• InChI: InChI=1S/C15H14N4O2/c1-18-12-6-3-2-5-11(12)15(21)19(10-14(18)20)9-13-16-7-4-8-17-13/h2-8H,9-10H2,1H3
• InChIKey: NHQOMMRHQPFGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(pyrimidin-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-(pyrimidin-2-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-(pyrimidin-2-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37455046
• LogD (pH = 7.4): 0.3745558
• Log P: 0.3745559
• 摩尔折射率: 77.1372 cm^3
• 极化性: 28.821163 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.12
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2