N-ethyl-6-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 592189
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(cc(o1)CN1CCN(c2ncc(C(=O)NCC)cc2)CC1)C(C)C
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-20-19(25)15-5-6-18(21-12-15)24-9-7-23(8-10-24)13-16-11-17(14(2)3)22-26-16/h5-6,11-12,14H,4,7-10,13H2,1-3H3,(H,20,25)
• InChIKey: KQPJBWLRZOIUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: N-ethyl-6-{4-[(3-isopropylisoxazol-5-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98485917
• LogD (pH = 7.4): 2.0566487
• Log P: 2.1202307
• 摩尔折射率: 103.142 cm^3
• 极化性: 38.122692 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.12
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6