1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 577548
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(=O)n(CC(=O)N2CCN(CCC2)CCCc2ccccc2)cccn1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C20H26N4O2/c25-19(17-24-13-5-10-21-20(24)26)23-14-6-12-22(15-16-23)11-4-9-18-7-2-1-3-8-18/h1-3,5,7-8,10,13H,4,6,9,11-12,14-17H2
• InChIKey: XOPBCUKLMOMCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}pyrimidin-2-one
• 别名: 1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.224585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.857894
• LogD (pH = 7.4): -0.116660304
• Log P: 1.0604447
• 摩尔折射率: 102.5598 cm^3
• 极化性: 39.005688 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.25
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6