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

• ChemBase编号: 564118
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C19H22N4O/c1-13-3-4-17-15(7-13)16-11-23(6-5-18(16)22-17)10-14-8-20-19(12-24-2)21-9-14/h3-4,7-9,22H,5-6,10-12H2,1-2H3
• InChIKey: FSMIVLHDEQIPON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.174685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4449767
• LogD (pH = 7.4): 2.2750628
• Log P: 2.3082511
• 摩尔折射率: 96.3806 cm^3
• 极化性: 37.572258 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: 1.46
• LOG S: -1.79
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4