N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 506829
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c(noc1CCNc1c2c(ncn1)CCNCC2)c1cnccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-2-12(10-19-6-1)16-23-15(25-24-16)5-9-20-17-13-3-7-18-8-4-14(13)21-11-22-17/h1-2,6,10-11,18H,3-5,7-9H2,(H,20,21,22)
• InChIKey: VWZPWXFJNFNATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2231677
• LogD (pH = 7.4): -1.018186
• Log P: 1.0732799
• 摩尔折射率: 106.4737 cm^3
• 极化性: 35.386147 Å^3
• 极化表面积: 101.65 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: 7
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.61
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5