4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 668904
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(ncc1)NCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCCN1CCOCC1
• InChI: InChI=1S/C20H24N6O2/c1-27-18-4-2-3-17(13-18)26-15-16(14-23-26)19-5-6-21-20(24-19)22-7-8-25-9-11-28-12-10-25/h2-6,13-15H,7-12H2,1H3,(H,21,22,24)
• InChIKey: OZTSECZUHNAKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(4-morpholinyl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.117108
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0094724
• LogD (pH = 7.4): 1.9210162
• Log P: 1.9626666
• 摩尔折射率: 109.5448 cm^3
• 极化性: 42.774933 Å^3
• 极化表面积: 77.33 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: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.68
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 7