1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 830658
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H26N4O4/c1-18(2)12-16(24)6-3-8-19(11-7-16)14(22)5-10-20-9-4-13(21)17-15(20)23/h4,9,24H,3,5-8,10-12H2,1-2H3,(H,17,21,23)
• InChIKey: ISQAUGYKJDUUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-3-oxopropyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.860417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.773773
• LogD (pH = 7.4): -3.2665677
• Log P: -1.9588759
• 摩尔折射率: 89.5432 cm^3
• 极化性: 34.345055 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.59
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 5