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

• ChemBase编号: 472468
• 分子式: C23H32N6O2S
• 平均质量: 456.60418
• 单一同位素质量: 456.23074529
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C23H32N6O2S/c1-6-27(7-2)11-12-28(8-3)22(30)18-15-25-29(19(18)16-31-5)23-24-14-17(4)21(26-23)20-10-9-13-32-20/h9-10,13-15H,6-8,11-12,16H2,1-5H3
• InChIKey: AZXFMTVYIOMIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-5-(methoxymethyl)-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): 0.11362735
• LogD (pH = 7.4): 1.7011163
• Log P: 3.3208237
• 摩尔折射率: 130.3066 cm^3
• 极化性: 49.80406 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.4
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6