(3S)-N-tert-butyl-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 676583
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H26N4OS/c1-20(2,3)23-18(25)17-9-15-7-5-6-8-16(15)13-24(17)12-14-10-21-19(26-4)22-11-14/h5-8,10-11,17H,9,12-13H2,1-4H3,(H,23,25)/t17-/m0/s1
• InChIKey: QSOKHDUVIXLQPL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7909565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7850318
• LogD (pH = 7.4): 3.2137022
• Log P: 3.2231297
• 摩尔折射率: 108.2465 cm^3
• 极化性: 41.624367 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: 2.16
• LOG S: -3.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5