3-(3-{3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)propan-1-ol

• ChemBase编号: 443807
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(c(c(n1)C)C)c1cc(c2nn(cc2)CCCO)ccc1)N(C)C
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H25N5O/c1-14-15(2)21-20(24(3)4)22-19(14)17-8-5-7-16(13-17)18-9-11-25(23-18)10-6-12-26/h5,7-9,11,13,26H,6,10,12H2,1-4H3
• InChIKey: RETMETGNGALUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)propan-1-ol
• IUPAC传统名: 3-(3-{3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenyl}pyrazol-1-yl)propan-1-ol
• 别名: 3-(3-{3-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.920108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3205512
• LogD (pH = 7.4): 3.3449063
• Log P: 3.345226
• 摩尔折射率: 116.3191 cm^3
• 极化性: 41.70201 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.43
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6