5-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 442692
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H26N4S/c1-21(2,3)19-18-16(15-7-5-6-8-17(15)24-18)9-10-25(19)13-14-11-22-20(26-4)23-12-14/h5-8,11-12,19,24H,9-10,13H2,1-4H3
• InChIKey: NQAOOVGUYNLGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-({1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-(methylsulfanyl)pyrimidine
• 别名: 1-tert-butyl-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.363392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1021724
• LogD (pH = 7.4): 4.7441487
• Log P: 4.7633314
• 摩尔折射率: 110.6686 cm^3
• 极化性: 43.757492 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.61
• LOG S: -4.76
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3