14-(2-tert-butylpyrimidin-5-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 792318
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cnc(nc1)C(C)(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)C(C)(C)C)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C20H23N5O/c1-12-5-6-16-24-15-10-21-17(26)7-14(18(15)25(16)11-12)13-8-22-19(23-9-13)20(2,3)4/h5-6,8-9,11,14H,7,10H2,1-4H3,(H,21,26)
• InChIKey: ZIIOEKMZPHHTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-tert-butylpyrimidin-5-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2-tert-butylpyrimidin-5-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-tert-butylpyrimidin-5-yl)-8-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.862655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9518962
• LogD (pH = 7.4): 2.4787621
• Log P: 2.492785
• 摩尔折射率: 101.2267 cm^3
• 极化性: 37.97944 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.86
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 2