2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 678992
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1nc(c2ccccc2)ccn1)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-27-16-19-10-6-5-9-18(19)15-21(27)23(28)25-14-12-22-24-13-11-20(26-22)17-7-3-2-4-8-17/h2-11,13,21H,12,14-16H2,1H3,(H,25,28)
• InChIKey: NFUURHWGZIRJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.35549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0924547
• LogD (pH = 7.4): 3.441305
• Log P: 3.5802276
• 摩尔折射率: 110.7103 cm^3
• 极化性: 44.028057 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5