2,4-dimethyl-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: 648015
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1c(nc(nc1)C)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCc1c2cccc3c2n(c1C)CCC3
• InChI: InChI=1S/C21H24N4O/c1-13-19(12-23-15(3)24-13)21(26)22-10-9-17-14(2)25-11-5-7-16-6-4-8-18(17)20(16)25/h4,6,8,12H,5,7,9-11H2,1-3H3,(H,22,26)
• InChIKey: LWQKCUOBJFXSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-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: 2,4-dimethyl-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: 2,4-dimethyl-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.606831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.732028
• LogD (pH = 7.4): 2.7322843
• Log P: 2.7322876
• 摩尔折射率: 104.3244 cm^3
• 极化性: 39.78951 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4