2-(ethylamino)-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)pyrimidine-5-carboxamide

• ChemBase编号: 314321
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H25N5O/c1-3-22-21-24-12-16(13-25-21)20(27)23-10-9-17-14(2)26-11-5-7-15-6-4-8-18(17)19(15)26/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: JIOYDPVDBFLUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.715373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6519248
• LogD (pH = 7.4): 2.6520135
• Log P: 2.6520147
• 摩尔折射率: 109.9969 cm^3
• 极化性: 41.077286 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.21
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6