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

• ChemBase编号: 707909
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(cc(n1)C)c1cc(c2nn(cc2)CCCO)ccc1)N(C)C
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C19H23N5O/c1-14-12-18(21-19(20-14)23(2)3)16-7-4-6-15(13-16)17-8-10-24(22-17)9-5-11-25/h4,6-8,10,12-13,25H,5,9,11H2,1-3H3
• InChIKey: VPPRSAZSZCVXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)propan-1-ol
• IUPAC传统名: 3-(3-{3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]phenyl}pyrazol-1-yl)propan-1-ol
• 别名: 3-(3-{3-[2-(dimethylamino)-6-methyl-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): 2.7897441
• LogD (pH = 7.4): 2.8312485
• Log P: 2.8318048
• 摩尔折射率: 111.2779 cm^3
• 极化性: 39.936256 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