3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(1H-indazol-1-yl)propyl]propanamide

• ChemBase编号: 658522
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-13-16(14(2)23-19(26)22-13)8-9-18(25)20-10-5-11-24-17-7-4-3-6-15(17)12-21-24/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,25)(H,22,23,26)
• InChIKey: WCHQNXBLXNMYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(1H-indazol-1-yl)propyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(indazol-1-yl)propyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(1H-indazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.361085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.495145
• LogD (pH = 7.4): 1.4951648
• Log P: 1.4951655
• 摩尔折射率: 110.6452 cm^3
• 极化性: 38.8371 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.22
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7