(3S)-2-[(2-aminopyridin-3-yl)methyl]-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 707706
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1c(nccc1)N
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1cccnc1N)NC(C)(C)C
• InChI: InChI=1S/C20H26N4O/c1-20(2,3)23-19(25)17-11-14-7-4-5-8-15(14)12-24(17)13-16-9-6-10-22-18(16)21/h4-10,17H,11-13H2,1-3H3,(H2,21,22)(H,23,25)/t17-/m0/s1
• InChIKey: XNCCTAFMQGSCAX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-[(2-aminopyridin-3-yl)methyl]-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-2-[(2-aminopyridin-3-yl)methyl]-N-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-2-[(2-amino-3-pyridinyl)methyl]-N-(tert-butyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.282369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.140311
• LogD (pH = 7.4): 2.327134
• Log P: 2.387496
• 摩尔折射率: 101.7343 cm^3
• 极化性: 38.743053 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.18
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4