3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

• ChemBase编号: 409520
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CCc1c(nc(nc1C)O)C)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H25N5O2/c1-11-13(12(2)20-18(25)19-11)8-9-17(24)23(3)10-16-14-6-4-5-7-15(14)21-22-16/h4-10H2,1-3H3,(H,21,22)(H,19,20,25)
• InChIKey: VQEFCHKATCNSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.3619175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.736781
• LogD (pH = 7.4): 1.7368978
• Log P: 1.7368999
• 摩尔折射率: 96.6479 cm^3
• 极化性: 35.99944 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5