5-methyl-N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 820893
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(cc(o1)CN1CC(CNC(=O)c2ncc(nc2)C)CC1)C(C)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCC1CCN(C1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)16-6-15(25-22-16)11-23-5-4-14(10-23)8-21-18(24)17-9-19-13(3)7-20-17/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H,21,24)
• InChIKey: ZZEAHGWYHJYZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-({1-[(3-isopropylisoxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7331662
• LogD (pH = 7.4): 0.009417236
• Log P: 0.5977447
• 摩尔折射率: 95.2331 cm^3
• 极化性: 36.032146 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.5
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6