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

• ChemBase编号: 326748
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)c1occc1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1OC)C)CC
• InChI: InChI=1S/C26H30N6O3/c1-5-31(6-2)16-15-30(3)25(33)20-18-28-32(24(20)23-12-9-17-35-23)26-27-14-13-21(29-26)19-10-7-8-11-22(19)34-4/h7-14,17-18H,5-6,15-16H2,1-4H3
• InChIKey: HSOBNZPEDRFKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-5-(2-furyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-methyl-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): 0.14003482
• LogD (pH = 7.4): 1.7272931
• Log P: 3.3474703
• 摩尔折射率: 136.0501 cm^3
• 极化性: 53.51618 Å^3
• 极化表面积: 89.52 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: 8
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.83
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6