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

• ChemBase编号: 666024
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H17ClN4O3/c19-13-3-1-2-11-12-10-23(7-4-14(12)20-17(11)13)16(25)6-9-22-8-5-15(24)21-18(22)26/h1-3,5,8,20H,4,6-7,9-10H2,(H,21,24,26)
• InChIKey: OEGQGJQTDDDGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88223505
• LogD (pH = 7.4): 0.8803972
• Log P: 0.8822586
• 摩尔折射率: 97.067 cm^3
• 极化性: 37.78207 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.23
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 3