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

• ChemBase编号: 545204
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(c(cnc1c1cc(c2nn(cc2)CCCO)ccc1)C)N(C)C
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C19H23N5O/c1-14-13-20-18(21-19(14)23(2)3)16-7-4-6-15(12-16)17-8-10-24(22-17)9-5-11-25/h4,6-8,10,12-13,25H,5,9,11H2,1-3H3
• InChIKey: QNBUXEKZFMHXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-1H-pyrazol-1-yl)propan-1-ol
• IUPAC传统名: 3-(3-{3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}pyrazol-1-yl)propan-1-ol
• 别名: 3-(3-{3-[4-(dimethylamino)-5-methyl-2-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): 3.300689
• LogD (pH = 7.4): 3.4914641
• Log P: 3.4945533
• 摩尔折射率: 122.742 cm^3
• 极化性: 39.23904 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: 2.98
• LOG S: -4.2
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6