1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea

• ChemBase编号: 450574
• 分子式: C16H18ClN5O4
• 平均质量: 379.79822
• 单一同位素质量: 379.10473176
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H18ClN5O4/c17-12-2-1-11(22-3-5-26-6-4-22)7-13(12)20-15(24)18-8-10-9-19-16(25)21-14(10)23/h1-2,7,9H,3-6,8H2,(H2,18,20,24)(H2,19,21,23,25)
• InChIKey: VXNDJWTZZBICJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 9.439091
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.372689
• LogD (pH = 7.4): 0.3688346
• Log P: 0.3727402
• 摩尔折射率: 96.6421 cm^3
• 极化性: 35.66949 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.88
• LOG S: -2.72
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 4