(1-{[methyl({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}cyclopropyl)methanol

• ChemBase编号: 356479
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C19H23N3O2/c1-13-20-16-10-24-17-6-4-3-5-14(17)9-15(16)18(21-13)22(2)11-19(12-23)7-8-19/h3-6,23H,7-12H2,1-2H3
• InChIKey: PZWCNGHWYLKCFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0705385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0446026
• LogD (pH = 7.4): 3.1074207
• Log P: 3.1082838
• 摩尔折射率: 94.4364 cm^3
• 极化性: 35.5205 Å^3
• 极化表面积: 58.48 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: 2.15
• LOG S: -4.52
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4