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

• ChemBase编号: 857527
• 分子式: C22H30N6O2S
• 平均质量: 442.5776
• 单一同位素质量: 442.21509523
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(CCN(CC)CC)C
• InChI: InChI=1S/C22H30N6O2S/c1-6-27(7-2)11-10-26(4)21(29)17-14-24-28(18(17)15-30-5)22-23-13-16(3)20(25-22)19-9-8-12-31-19/h8-9,12-14H,6-7,10-11,15H2,1-5H3
• InChIKey: IZESJZMFJBFVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-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): -0.24342045
• LogD (pH = 7.4): 1.3438385
• Log P: 2.9640157
• 摩尔折射率: 125.558 cm^3
• 极化性: 47.963856 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.47
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6