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

• ChemBase编号: 540869
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C)c1nccc(n1)c1cccc(c1)OC)CC
• InChI: InChI=1S/C22H28N6O2/c1-5-27(6-2)13-12-23-21(29)19-15-25-28(16(19)3)22-24-11-10-20(26-22)17-8-7-9-18(14-17)30-4/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,23,29)
• InChIKey: KCIFKHHIGVUZPM-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]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.573491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5255596
• LogD (pH = 7.4): 1.0477903
• Log P: 2.6958826
• 摩尔折射率: 118.8985 cm^3
• 极化性: 45.601677 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 3.1
• LOG S: -4.26
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5