18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1^{3,7}.0^{17,21}]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-9-one

• ChemBase编号: 5961
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1cc2c3n1c(nc(n3)Nc1cc(ccc1)NC(=O)CCCC2)NC1CC1
• Canonical SMILES: O=C1CCCCc2cnn3c2nc(Nc2cc(N1)ccc2)nc3NC1CC1
• InChI: InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)
• InChIKey: HIJNSOUPEZHEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1^{3,7}.0^{17,21}]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-9-one
• IUPAC传统名: 18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1^{3,7}.0^{17,21}]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-9-one
• 别名: 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one

登记号

• PubChem SID: 160969386; 99444809
• PubChem CID: 24756824

理论计算性质

JChem

• Acid pKa: 11.67483
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1369205
• LogD (pH = 7.4): 3.140203
• Log P: 3.1402678
• 摩尔折射率: 115.5881 cm^3
• 极化性: 37.77563 Å^3
• 极化表面积: 96.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.62
• LOG S: -4.24
• 溶解度: 2.08e-02 g/l

详细说明

DrugBank - DB08338

Drug information: experimental