6-({[4-(dimethylamino)oxan-4-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 544898
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=c1[nH]c(NCC2(CCOCC2)N(C)C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4O3/c1-24(2)20(7-9-26-10-8-20)13-21-19-22-16-12-27-17-6-4-3-5-14(17)11-15(16)18(25)23-19/h3-6H,7-13H2,1-2H3,(H2,21,22,23,25)
• InChIKey: APKZFDYHBQXBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[4-(dimethylamino)oxan-4-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-({[4-(dimethylamino)oxan-4-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.127014
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8832693
• LogD (pH = 7.4): -0.081345975
• Log P: 0.5470534
• 摩尔折射率: 103.9251 cm^3
• 极化性: 39.65622 Å^3
• 极化表面积: 75.19 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: 1.67
• LOG S: -3.33
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4