N-[(1,4-dimethylpiperazin-2-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 584676
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC1N(CCN(C1)C)C
• Canonical SMILES: CN1CCN(C(C1)CNc1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C19H25N5O/c1-23-7-8-24(2)15(11-23)10-20-19-16-9-14-5-3-4-6-18(14)25-12-17(16)21-13-22-19/h3-6,13,15H,7-12H2,1-2H3,(H,20,21,22)
• InChIKey: VGVAEOXTTDUOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.37442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6592383
• LogD (pH = 7.4): 1.1101742
• Log P: 1.8093243
• 摩尔折射率: 101.2018 cm^3
• 极化性: 38.032116 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.89
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3