1,3-dimethyl-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 540507
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)C)C
• Canonical SMILES: CC(Oc1ccc2c(c1)n(C)nc2NC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C18H21N5O4/c1-10(2)27-11-6-7-12-13(8-11)23(5)20-16(12)19-17(25)14-9-15(24)22(4)18(26)21(14)3/h6-10H,1-5H3,(H,19,20,25)
• InChIKey: MQIKZBVEWZMKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(6-isopropoxy-1-methylindazol-3-yl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.14323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3108939
• LogD (pH = 7.4): 1.3108221
• Log P: 1.3108968
• 摩尔折射率: 112.5205 cm^3
• 极化性: 38.171516 Å^3

Provided by Chembridge

• 极化表面积: 100.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.2