6-chloro-2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 738759
• 分子式: C17H14ClN5O
• 平均质量: 339.77896
• 单一同位素质量: 339.08868777
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(c1c3c(onc3C)ncn1)C2
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H14ClN5O/c1-9-14-16(19-8-20-17(14)24-22-9)23-6-5-13-11(7-23)10-3-2-4-12(18)15(10)21-13/h2-4,8,21H,5-7H2,1H3
• InChIKey: COOCHOKNXRIPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 6-chloro-2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 6-chloro-2-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.813682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7894912
• LogD (pH = 7.4): 2.7929165
• Log P: 2.7929604
• 摩尔折射率: 93.5796 cm^3
• 极化性: 35.67898 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.23
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 1