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

• ChemBase编号: 599535
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nc(on1)CCNc1nc(nc2c1CCNCC2)C)c1ncccc1
• Canonical SMILES: Cc1nc(NCCc2onc(n2)c2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N7O/c1-12-22-14-6-10-19-9-5-13(14)17(23-12)21-11-7-16-24-18(25-26-16)15-4-2-3-8-20-15/h2-4,8,19H,5-7,9-11H2,1H3,(H,21,22,23)
• InChIKey: CPOCEJLUHQISJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[2-(3-pyridin-2-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): -1.3208916
• LogD (pH = 7.4): -0.070905
• Log P: 2.0605898
• 摩尔折射率: 110.7261 cm^3
• 极化性: 37.15629 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: 0.99
• LOG S: -1.6
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5