6-{[3-(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: 576881
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCN1CCCC1
• Canonical SMILES: O=c1[nH]c(NCCCN2CCCC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O2/c24-18-15-12-14-6-1-2-7-17(14)25-13-16(15)21-19(22-18)20-8-5-11-23-9-3-4-10-23/h1-2,6-7H,3-5,8-13H2,(H2,20,21,22,24)
• InChIKey: YCWOIGDMQDZNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(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-{[3-(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-[(3-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: 8.975127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9940279
• LogD (pH = 7.4): -0.8109383
• Log P: 0.46577257
• 摩尔折射率: 97.9664 cm^3
• 极化性: 37.113865 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5