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

• ChemBase编号: 671396
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)CC
• InChI: InChI=1S/C19H24N6OS/c1-4-24(5-2)11-10-20-18(26)15-13-22-25(14(15)3)19-21-9-8-16(23-19)17-7-6-12-27-17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,26)
• InChIKey: NDYBTYKUHUAKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5907402
• LogD (pH = 7.4): 0.98260957
• Log P: 2.6307018
• 摩尔折射率: 109.3252 cm^3
• 极化性: 41.749836 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.53
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5