6-methyl-14-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 816888
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12c(nc3c1C(c1cnc(nc1)NC(C)C)CC(=O)NC3)c(ccc2)C
• Canonical SMILES: CC(Nc1ncc(cn1)C1CC(=O)NCc2c1n1cccc(c1n2)C)C
• InChI: InChI=1S/C19H22N6O/c1-11(2)23-19-21-8-13(9-22-19)14-7-16(26)20-10-15-17(14)25-6-4-5-12(3)18(25)24-15/h4-6,8-9,11,14H,7,10H2,1-3H3,(H,20,26)(H,21,22,23)
• InChIKey: CNPZZWDVMKVDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-14-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-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-(isopropylamino)pyrimidin-5-yl]-6-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[2-(isopropylamino)pyrimidin-5-yl]-10-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: 13.577801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36560556
• LogD (pH = 7.4): 0.85648096
• Log P: 0.8690276
• 摩尔折射率: 102.2071 cm^3
• 极化性: 37.36274 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.71
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 3