1,3,6-trimethyl-5-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 480640
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1(c(=O)c(c(n(c1=O)C)C)c1cc(c2nn(cc2)Cc2noc(c2)C)ccc1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C21H21N5O3/c1-13-10-17(23-29-13)12-26-9-8-18(22-26)15-6-5-7-16(11-15)19-14(2)24(3)21(28)25(4)20(19)27/h5-11H,12H2,1-4H3
• InChIKey: CHEZPFBIHISZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-5-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3,6-trimethyl-5-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine-2,4-dione
• 别名: 1,3,6-trimethyl-5-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2931
• LogD (pH = 7.4): 2.2932076
• Log P: 2.293209
• 摩尔折射率: 120.3836 cm^3
• 极化性: 41.587185 Å^3
• 极化表面积: 84.47 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.75
• 极化表面积: 87.85 Å^2
• 可自由旋转的化学键: 4