5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 349907
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1cnc(nc1)NCC)C2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H18ClN5O/c1-2-20-18-21-8-11(9-22-18)17(25)24-7-6-15-13(10-24)12-4-3-5-14(19)16(12)23-15/h3-5,8-9,23H,2,6-7,10H2,1H3,(H,20,21,22)
• InChIKey: ZVQJQUKWOZTNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-N-ethylpyrimidin-2-amine
• 别名: 5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.374622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.014481
• LogD (pH = 7.4): 2.014567
• Log P: 2.0145679
• 摩尔折射率: 100.2839 cm^3
• 极化性: 37.668274 Å^3
• 极化表面积: 73.91 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: 1.88
• LOG S: -3.4
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3