4,6-dimethyl-13-[2-(propylamino)pyrimidin-5-yl]-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 670721
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)C1CC(=O)Nc2c1c1nc(C)cc(n1n2)C
• InChI: InChI=1S/C18H21N7O/c1-4-5-19-18-20-8-12(9-21-18)13-7-14(26)23-16-15(13)17-22-10(2)6-11(3)25(17)24-16/h6,8-9,13H,4-5,7H2,1-3H3,(H,19,20,21)(H,23,24,26)
• InChIKey: UVEBBWXCUIWSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-13-[2-(propylamino)pyrimidin-5-yl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 4,6-dimethyl-13-[2-(propylamino)pyrimidin-5-yl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 2,4-dimethyl-10-[2-(propylamino)pyrimidin-5-yl]-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.371971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6481414
• LogD (pH = 7.4): 1.6498752
• Log P: 1.6499419
• 摩尔折射率: 112.6765 cm^3
• 极化性: 36.398697 Å^3
• 极化表面积: 97.1 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: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 4