N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 338953
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C23H30N6O3/c1-6-28(7-2)13-12-24-22(30)19-15-26-29(16(19)3)23-25-11-10-20(27-23)18-14-17(31-4)8-9-21(18)32-5/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,24,30)
• InChIKey: URGFZULALXWTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.573491
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6832308
• LogD (pH = 7.4): 0.890119
• Log P: 2.5382113
• 摩尔折射率: 125.3617 cm^3
• 极化性: 48.12234 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5