N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 476511
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C22H28N6O2S/c1-4-27-9-5-7-16(27)12-23-21(29)17-13-25-28(18(17)14-30-3)22-24-11-15(2)20(26-22)19-8-6-10-31-19/h6,8,10-11,13,16H,4-5,7,9,12,14H2,1-3H3,(H,23,29)
• InChIKey: GTKCSYLJQMKRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(methoxymethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.020774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.015568781
• LogD (pH = 7.4): 1.7745731
• Log P: 2.8490963
• 摩尔折射率: 123.1239 cm^3
• 极化性: 47.238525 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.54
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6