1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}urea

• ChemBase编号: 555406
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C20H23N5O3/c1-12-11-17(26)25-19(23-12)21-9-10-22-20(27)24-15-7-4-6-14-13-5-2-3-8-16(13)28-18(14)15/h4,6-7,11H,2-3,5,8-10H2,1H3,(H2,22,24,27)(H2,21,23,25,26)
• InChIKey: PLGUIZSBTAROKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• IUPAC传统名: 1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-N'-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)urea

理论计算性质

JChem

• Acid pKa: 9.100474
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9784446
• LogD (pH = 7.4): 1.9913594
• Log P: 1.9992523
• 摩尔折射率: 107.6224 cm^3
• 极化性: 40.363873 Å^3
• 极化表面积: 107.76 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: 4
• 质子供体: 4
• Log P: 2.82
• LOG S: -4.39
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 5