N-[(2-aminopyridin-3-yl)methyl]-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: 639177
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1c(nccc1)N
• Canonical SMILES: Cc1nc(NCc2cccnc2N)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C19H19N5O/c1-12-23-16-11-25-17-7-3-2-5-13(17)9-15(16)19(24-12)22-10-14-6-4-8-21-18(14)20/h2-8H,9-11H2,1H3,(H2,20,21)(H,22,23,24)
• InChIKey: DTSSPNOUUIOLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-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-[(2-aminopyridin-3-yl)methyl]-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-[(2-aminopyridin-3-yl)methyl]-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.772787
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8006799
• LogD (pH = 7.4): 2.814795
• Log P: 2.873254
• 摩尔折射率: 99.5564 cm^3
• 极化性: 36.25402 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.81
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 3