N-[1-(dimethylamino)propan-2-yl]-6-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: 652701
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)NC(CN(C)C)C
• Canonical SMILES: CN(CC(Nc1nc(C)nc2c1Cc1ccccc1OC2)C)C
• InChI: InChI=1S/C18H24N4O/c1-12(10-22(3)4)19-18-15-9-14-7-5-6-8-17(14)23-11-16(15)20-13(2)21-18/h5-8,12H,9-11H2,1-4H3,(H,19,20,21)
• InChIKey: XCSALXXZUIECBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylamino)propan-2-yl]-6-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-(dimethylamino)propan-2-yl]-6-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~,N~1~-dimethyl-N~2~-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)propane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.258087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37251005
• LogD (pH = 7.4): 1.3495455
• Log P: 2.94688
• 摩尔折射率: 94.5247 cm^3
• 极化性: 35.316376 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.68
• LOG S: -3.87
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4