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

• ChemBase编号: 847884
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1cnc(nc1)N(C)C
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1cnc(nc1)N(C)C)NC(C)(C)C
• InChI: InChI=1S/C21H29N5O/c1-21(2,3)24-19(27)18-10-16-8-6-7-9-17(16)14-26(18)13-15-11-22-20(23-12-15)25(4)5/h6-9,11-12,18H,10,13-14H2,1-5H3,(H,24,27)/t18-/m0/s1
• InChIKey: YZBRZIGKRCRHOM-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.870298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9422579
• LogD (pH = 7.4): 2.6776266
• Log P: 2.7029564
• 摩尔折射率: 109.9162 cm^3
• 极化性: 41.528446 Å^3
• 极化表面积: 61.36 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: 2.22
• LOG S: -3.77
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5