N,N-dimethyl-6-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 387108
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(N2CCN(Cc3oc(cc3)CCC)CC2)cnc1)C(=O)N(C)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(CC1)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-5-15-6-7-16(26-15)14-23-8-10-24(11-9-23)18-13-20-12-17(21-18)19(25)22(2)3/h6-7,12-13H,4-5,8-11,14H2,1-3H3
• InChIKey: LKDDVYOWRIDUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-{4-[(5-propyl-2-furyl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24018656
• LogD (pH = 7.4): 1.5849863
• Log P: 1.7227368
• 摩尔折射率: 102.3144 cm^3
• 极化性: 38.12269 Å^3
• 极化表面积: 65.71 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: 0
• Log P: 1.19
• LOG S: -2.82
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6