5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 621120
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC)C)CC
• InChI: InChI=1S/C25H32N6O2/c1-5-30(6-2)15-14-29(3)24(32)21-17-27-31(23(21)18-10-11-18)25-26-13-12-22(28-25)19-8-7-9-20(16-19)33-4/h7-9,12-13,16-18H,5-6,10-11,14-15H2,1-4H3
• InChIKey: VHYWLQJDIFNGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(3-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): 0.13588634
• LogD (pH = 7.4): 1.7231505
• Log P: 3.343328
• 摩尔折射率: 130.9886 cm^3
• 极化性: 50.398323 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: 3.7
• LOG S: -3.84
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6