N-(1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 820293
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n(ncc1)C1CCN(c2nc(ccn2)NCC)CC1)NC(=O)C1CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C18H25N7O/c1-2-19-15-5-9-20-18(22-15)24-11-7-14(8-12-24)25-16(6-10-21-25)23-17(26)13-3-4-13/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3,(H,23,26)(H,19,20,22)
• InChIKey: HUQLBIOIKXNAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38677776
• LogD (pH = 7.4): 1.4530894
• Log P: 1.605149
• 摩尔折射率: 114.2927 cm^3
• 极化性: 37.162083 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.2
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6