2-ethyl-4-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyrimidine

• ChemBase编号: 862701
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C19H22N4O/c1-3-19-20-8-6-13(21-19)11-23-9-7-18-16(12-23)15-10-14(24-2)4-5-17(15)22-18/h4-6,8,10,22H,3,7,9,11-12H2,1-2H3
• InChIKey: TTWKUVIFFCAHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-4-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyrimidine
• 别名: 2-[(2-ethylpyrimidin-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.239279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.343585
• LogD (pH = 7.4): 2.644441
• Log P: 2.6500103
• 摩尔折射率: 95.4539 cm^3
• 极化性: 37.56044 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.91
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4