1-(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: 640386
• 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)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H15ClN4O3/c18-12-3-1-2-10-11-8-21(6-4-13(11)19-16(10)12)15(24)9-22-7-5-14(23)20-17(22)25/h1-3,5,7,19H,4,6,8-9H2,(H,20,23,25)
• InChIKey: ZMCBCVBSQAGQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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: 1-(2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[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: 9.746817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64522153
• LogD (pH = 7.4): 0.6433183
• Log P: 0.64524585
• 摩尔折射率: 92.3676 cm^3
• 极化性: 35.94784 Å^3
• 极化表面积: 85.51 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: 2
• Log P: 1.59
• LOG S: -3.17
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 2