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

• ChemBase编号: 537203
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C25H32N6O3/c1-5-30(6-2)14-13-26-24(32)20-16-28-31(23(20)17-7-8-17)25-27-12-11-21(29-25)19-15-18(33-3)9-10-22(19)34-4/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,26,32)
• InChIKey: DYADWDCYLCDVQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474283
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.25945914
• LogD (pH = 7.4): 1.3138884
• Log P: 2.9619806
• 摩尔折射率: 132.5551 cm^3
• 极化性: 51.075752 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.81
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6