N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 619803
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1c2c(n(nc2)c2c(c(ccc2)C)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C22H25N5O3/c1-13-7-5-9-17(14(13)2)27-18-10-6-8-16(15(18)12-23-27)24-21(29)19-11-20(28)26(4)22(30)25(19)3/h5,7,9,11-12,16H,6,8,10H2,1-4H3,(H,24,29)
• InChIKey: PAPLYRCRFZSTPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.882574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2263615
• LogD (pH = 7.4): 2.2264411
• Log P: 2.226442
• 摩尔折射率: 115.0569 cm^3
• 极化性: 43.047047 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.13
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 3