ethyl 2-[(5-{4-methyl-12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}pyrimidin-2-yl)amino]acetate

• ChemBase编号: 471638
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cnc(nc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C20H22N6O3/c1-3-29-18(28)10-24-20-22-7-13(8-23-20)14-6-17(27)21-9-15-19(14)26-11-12(2)4-5-16(26)25-15/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: BWVZUXGOFQJHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{4-methyl-12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}pyrimidin-2-yl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{4-methyl-12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}pyrimidin-2-yl)amino]acetate
• 别名: ethyl {[5-(8-methyl-3-oxo-2,3,4,5-tetrahydro-1H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-5-yl)pyrimidin-2-yl]amino}acetate

理论计算性质

JChem

• Acid pKa: 13.614443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.455249
• LogD (pH = 7.4): 0.062429704
• Log P: 0.076329984
• 摩尔折射率: 108.642 cm^3
• 极化性: 40.0072 Å^3
• 极化表面积: 110.51 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: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.56
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 6