N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 777033
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C18H25N7O/c1-3-14-10-16(20-12-19-14)24-6-8-25(9-7-24)18(26)21-17-11-15(13-4-5-13)22-23(17)2/h10-13H,3-9H2,1-2H3,(H,21,26)
• InChIKey: YFFFCHZYCCLYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.233629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5429573
• LogD (pH = 7.4): 1.9841012
• Log P: 1.9941732
• 摩尔折射率: 112.2833 cm^3
• 极化性: 37.00334 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.67
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4