6-{[2-methyl-2-(pyrrolidin-1-yl)propyl]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: 334697
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC(N1CCCC1)(C)C
• Canonical SMILES: O=c1[nH]c(NCC(N2CCCC2)(C)C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4O2/c1-20(2,24-9-5-6-10-24)13-21-19-22-16-12-26-17-8-4-3-7-14(17)11-15(16)18(25)23-19/h3-4,7-8H,5-6,9-13H2,1-2H3,(H2,21,22,23,25)
• InChIKey: DCMLUVPFPKVHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-methyl-2-(pyrrolidin-1-yl)propyl]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-{[2-methyl-2-(pyrrolidin-1-yl)propyl]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-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.624406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0973443
• LogD (pH = 7.4): 0.5705416
• Log P: 1.5815694
• 摩尔折射率: 102.158 cm^3
• 极化性: 38.9545 Å^3
• 极化表面积: 65.96 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4