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

• ChemBase编号: 425866
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)CC
• InChI: InChI=1S/C22H28N6OS/c1-4-27(5-2)11-10-23-21(29)17-14-25-28(20(17)16-8-9-16)22-24-13-15(3)19(26-22)18-7-6-12-30-18/h6-7,12-14,16H,4-5,8-11H2,1-3H3,(H,23,29)
• InChIKey: VFHDPNNQXXHMPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34645286
• LogD (pH = 7.4): 1.9198004
• Log P: 3.5678926
• 摩尔折射率: 121.5598 cm^3
• 极化性: 46.465 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.59
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6