5-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 546873
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)Cc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H15ClN4O3/c18-12-3-1-2-10-11-8-22(5-4-13(11)20-15(10)12)14(23)6-9-7-19-17(25)21-16(9)24/h1-3,7,20H,4-6,8H2,(H2,19,21,24,25)
• InChIKey: VPYVWWJWJVOTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673478
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.46343505
• LogD (pH = 7.4): 0.46118268
• Log P: 0.46346384
• 摩尔折射率: 92.0098 cm^3
• 极化性: 35.94784 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.78
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 2