N-{3-[ethyl(methyl)amino]-2-methylpropyl}-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: 648503
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC(CN(CC)C)C
• Canonical SMILES: CCN(CC(CNc1nc(C)nc2c1Cc1ccccc1OC2)C)C
• InChI: InChI=1S/C20H28N4O/c1-5-24(4)12-14(2)11-21-20-17-10-16-8-6-7-9-19(16)25-13-18(17)22-15(3)23-20/h6-9,14H,5,10-13H2,1-4H3,(H,21,22,23)
• InChIKey: LEFILRKHVJFVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[ethyl(methyl)amino]-2-methylpropyl}-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-{3-[ethyl(methyl)amino]-2-methylpropyl}-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-ethyl-N,2-dimethyl-N'-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)propane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 19.689266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20780155
• LogD (pH = 7.4): 0.9705402
• Log P: 3.4407477
• 摩尔折射率: 104.1363 cm^3
• 极化性: 39.00348 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.82
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6