1-methyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 465242
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H23N5O2/c1-12-10-13(4-5-17-12)20-6-3-7-21(9-8-20)15(22)14-11-19(2)16(23)18-14/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,18,23)
• InChIKey: OCVBNYZBIRNBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• 别名: 1-methyl-4-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.291626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2700207
• LogD (pH = 7.4): -2.075075
• Log P: -0.82208425
• 摩尔折射率: 87.1578 cm^3
• 极化性: 32.87731 Å^3
• 极化表面积: 68.78 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: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.05
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2