5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-N-ethylpyrimidin-2-amine

• ChemBase编号: 771820
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H20ClN5/c1-2-20-18-21-8-12(9-22-18)10-24-7-6-16-14(11-24)13-4-3-5-15(19)17(13)23-16/h3-5,8-9,23H,2,6-7,10-11H2,1H3,(H,20,21,22)
• InChIKey: WHGWYWBUUZLMEM-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]indol-2-yl}methyl)-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-N-ethylpyrimidin-2-amine
• 别名: 5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.794718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2346332
• LogD (pH = 7.4): 2.6490362
• Log P: 2.6579723
• 摩尔折射率: 99.9548 cm^3
• 极化性: 38.120235 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4