N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 544648
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nnc1CCCCC2)CNc1c2Cc3c(OCc2ncn1)cccc3
• Canonical SMILES: C1CCn2c(CC1)nnc2CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H22N6O/c1-2-8-18-24-25-19(26(18)9-5-1)11-21-20-15-10-14-6-3-4-7-17(14)27-12-16(15)22-13-23-20/h3-4,6-7,13H,1-2,5,8-12H2,(H,21,22,23)
• InChIKey: CQIIYVJZHZXUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-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-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-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-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.610197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0578344
• LogD (pH = 7.4): 2.0652962
• Log P: 2.065392
• 摩尔折射率: 106.0077 cm^3
• 极化性: 38.51314 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.95
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3