N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase编号: 712848
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)NCC2CN(C/C(=C/c3occc3)/C)CC2)ncc(nc1)C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(C1)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H24N4O2/c1-14(8-17-4-3-7-25-17)12-23-6-5-16(13-23)10-22-19(24)18-11-20-15(2)9-21-18/h3-4,7-9,11,16H,5-6,10,12-13H2,1-2H3,(H,22,24)/b14-8+
• InChIKey: SSWDQNMSTRAYSB-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8181524
• LogD (pH = 7.4): -0.044394307
• Log P: 0.85182947
• 摩尔折射率: 97.1122 cm^3
• 极化性: 36.809917 Å^3
• 极化表面积: 71.26 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: 2.62
• LOG S: -3.92
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6