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

• ChemBase编号: 566095
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)C)CC
• InChI: InChI=1S/C23H30N6O2/c1-5-28(6-2)14-13-27(4)22(30)18-15-25-29(21(18)17-8-9-17)23-24-12-11-19(26-23)20-10-7-16(3)31-20/h7,10-12,15,17H,5-6,8-9,13-14H2,1-4H3
• InChIKey: JUDMAPRPTWZQKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44663435
• LogD (pH = 7.4): 1.1406298
• Log P: 2.760807
• 摩尔折射率: 122.066 cm^3
• 极化性: 46.51936 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.22
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6