N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 348454
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccc(c1)OC)C)CC
• InChI: InChI=1S/C23H30N6O2/c1-6-28(7-2)14-13-27(4)22(30)20-16-25-29(17(20)3)23-24-12-11-21(26-23)18-9-8-10-19(15-18)31-5/h8-12,15-16H,6-7,13-14H2,1-5H3
• InChIKey: GGJDEOOPSXSIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28788525
• LogD (pH = 7.4): 1.2993811
• Log P: 2.9195585
• 摩尔折射率: 123.7952 cm^3
• 极化性: 47.44448 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.33
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5