N-[1-(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 819492
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(n(ncc1)C1CCN(c2cc(ncn2)NCCO)CC1)NC(=O)C1CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C18H25N7O2/c26-10-7-19-15-11-17(21-12-20-15)24-8-4-14(5-9-24)25-16(3-6-22-25)23-18(27)13-1-2-13/h3,6,11-14,26H,1-2,4-5,7-10H2,(H,23,27)(H,19,20,21)
• InChIKey: YPNVTKHGCGIWCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.438307
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.94642
• LogD (pH = 7.4): 0.31787327
• Log P: 0.47391063
• 摩尔折射率: 116.2039 cm^3
• 极化性: 37.80992 Å^3
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 7