13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 793237
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)c1ccc(cc1)N(C)C)nc(cc3C)C
• InChI: InChI=1S/C19H21N5O/c1-11-9-12(2)24-19(20-11)17-15(10-16(25)21-18(17)22-24)13-5-7-14(8-6-13)23(3)4/h5-9,15H,10H2,1-4H3,(H,21,22,25)
• InChIKey: COYWWINUXLCFNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.372293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5562575
• LogD (pH = 7.4): 2.6492329
• Log P: 2.6506016
• 摩尔折射率: 111.0284 cm^3
• 极化性: 36.32013 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.62
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2