2-{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)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 606568
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H28N4O2/c1-15-23-19-14-27-20-7-3-2-6-17(20)11-18(19)21(24-15)22-12-16-5-4-8-25(13-16)9-10-26/h2-3,6-7,16,26H,4-5,8-14H2,1H3,(H,22,23,24)
• InChIKey: OXJDAPUEBIDTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{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)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{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)methyl]piperidin-1-yl}ethanol
• 别名: 2-(3-{[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593234
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.829929
• LogD (pH = 7.4): 0.9619473
• Log P: 2.3513384
• 摩尔折射率: 108.5494 cm^3
• 极化性: 40.730244 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: 2.94
• LOG S: -4.5
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5