N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 710471
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H23N5O2/c1-12-5-6-17-15(9-12)16(22-23(17)4)11-20-18(25)7-8-24-14(3)10-13(2)21-19(24)26/h5-6,9-10H,7-8,11H2,1-4H3,(H,20,25)
• InChIKey: AKAZYFBHVNYULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(1,5-dimethylindazol-3-yl)methyl]propanamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.357348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93324447
• LogD (pH = 7.4): 0.93325114
• Log P: 0.93325126
• 摩尔折射率: 112.1367 cm^3
• 极化性: 38.748463 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 1.31
• LOG S: -2.9
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5