1-(dimethylamino)-3-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)propan-2-ol

• ChemBase编号: 630974
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC(CN(C)C)O
• Canonical SMILES: CN(CC(CNc1nc(C)nc2c1Cc1ccccc1OC2)O)C
• InChI: InChI=1S/C18H24N4O2/c1-12-20-16-11-24-17-7-5-4-6-13(17)8-15(16)18(21-12)19-9-14(23)10-22(2)3/h4-7,14,23H,8-11H2,1-3H3,(H,19,20,21)
• InChIKey: IMQGKAYFGYWLQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3193401
• LogD (pH = 7.4): 0.4709699
• Log P: 1.905151
• 摩尔折射率: 96.0684 cm^3
• 极化性: 35.934906 Å^3
• 极化表面积: 70.51 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5