N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-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: 584019
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(nnc1CCCC2)CNc1c2Cc3c(OCc2ncn1)cccc3
• Canonical SMILES: c1nc(NCc2nnc3n2CCCC3)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C19H20N6O/c1-2-6-16-13(5-1)9-14-15(11-26-16)21-12-22-19(14)20-10-18-24-23-17-7-3-4-8-25(17)18/h1-2,5-6,12H,3-4,7-11H2,(H,20,21,22)
• InChIKey: BKXBAIWTLVTRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-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-[1,2,4]triazolo[4,3-a]pyridin-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-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-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): 1.6132659
• LogD (pH = 7.4): 1.6207274
• Log P: 1.6208234
• 摩尔折射率: 101.4067 cm^3
• 极化性: 36.674984 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: 1.77
• LOG S: -3.25
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3