1-benzyl-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 623167
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnc(nc1C)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-15-18(11-21-20(22-15)23(2)3)19(27)25-10-9-24(13-17(26)14-25)12-16-7-5-4-6-8-16/h4-8,11,17,26H,9-10,12-14H2,1-3H3
• InChIKey: PQMONGPTDOMNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.4960375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6939893
• LogD (pH = 7.4): 0.9032103
• Log P: 1.2071857
• 摩尔折射率: 107.1854 cm^3
• 极化性: 40.02368 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4