2-cyclopropyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 677378
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=c1[nH]c(ncc1C(=O)N1CCCN(CC1)CCCc1ccccc1)C1CC1
• InChI: InChI=1S/C22H28N4O2/c27-21-19(16-23-20(24-21)18-9-10-18)22(28)26-13-5-12-25(14-15-26)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2,(H,23,24,27)
• InChIKey: ZYTSDTVWHUPEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• LogD (pH = 7.4): 0.64349943
• Log P: 1.4516814
• 摩尔折射率: 109.3229 cm^3
• 极化性: 41.96021 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.106309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0806315

Provided by Chembridge

• Log P: 1.49
• LOG S: -3.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1