{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine

• ChemBase编号: 675499
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(CN1CCc2c(C1)cccc2)NCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C21H27N5O/c1-15(13-26-11-10-17-6-4-5-7-18(17)14-26)22-12-20-23-24-21(27-20)19-9-8-16(2)25(19)3/h4-9,15,22H,10-14H2,1-3H3
• InChIKey: SQBUZEYAONWVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine
• IUPAC传统名: [1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18710627
• LogD (pH = 7.4): 1.5744433
• Log P: 2.2336748
• 摩尔折射率: 119.703 cm^3
• 极化性: 41.680996 Å^3
• 极化表面积: 59.12 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: 2.33
• LOG S: -2.85
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 6