2-[1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 592124
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(C(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-19(12-22-14-23-15)21(27)24-9-7-17(8-10-24)20(26)25-11-6-16-4-2-3-5-18(16)13-25/h2-5,12,14,17H,6-11,13H2,1H3
• InChIKey: LXBIGBZKPFTYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-({1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9569573
• LogD (pH = 7.4): 0.9569796
• Log P: 0.9569798
• 摩尔折射率: 104.1053 cm^3
• 极化性: 39.059113 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2