6-methyl-5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 437239
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-16-18(20(27)23-21(28)22-16)15-19(26)25-12-6-11-24(13-14-25)10-5-9-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3,(H2,22,23,27,28)
• InChIKey: LGZHVDXUZXBXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.957572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0879962
• LogD (pH = 7.4): -0.35986906
• Log P: 0.67771083
• 摩尔折射率: 108.9116 cm^3
• 极化性: 41.33753 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.75
• LOG S: -4.35
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6