N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 629671
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2cn3CCc4c3c(c2=O)ccc4)nc(c1)O
• InChI: InChI=1S/C18H17N5O3/c19-13-8-15(24)22-14(21-13)4-6-20-18(26)12-9-23-7-5-10-2-1-3-11(16(10)23)17(12)25/h1-3,8-9H,4-7H2,(H,20,26)(H3,19,21,22,24)
• InChIKey: SZACHNGCZZZSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.070487
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4268774
• LogD (pH = 7.4): 1.4271898
• Log P: 1.4272029
• 摩尔折射率: 98.1516 cm^3
• 极化性: 35.27546 Å^3
• 极化表面积: 121.44 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: 3
• Log P: 0.71
• LOG S: -2.37
• 极化表面积: 123.13 Å^2
• 可自由旋转的化学键: 4