N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 429433
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n(ncc1)C1CCN(c2cc(ncn2)N)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C18H25N7O/c19-15-11-17(21-12-20-15)24-9-6-14(7-10-24)25-16(5-8-22-25)23-18(26)13-3-1-2-4-13/h5,8,11-14H,1-4,6-7,9-10H2,(H,23,26)(H2,19,20,21)
• InChIKey: MWWDSVVWRGERHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21229114
• LogD (pH = 7.4): 1.5341141
• Log P: 1.7514459
• 摩尔折射率: 113.6202 cm^3
• 极化性: 37.158436 Å^3
• 极化表面积: 101.96 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: 2
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4