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

• ChemBase编号: 399394
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(nc2c(c1NCCc1nc(on1)C)CCNCC2)c1ncccc1
• Canonical SMILES: Cc1onc(n1)CCNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-12-22-16(25-26-12)7-11-21-17-13-5-9-19-10-6-14(13)23-18(24-17)15-4-2-3-8-20-15/h2-4,8,19H,5-7,9-11H2,1H3,(H,21,23,24)
• InChIKey: SDPZAAHKNBJWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyridin-2-yl-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): -1.2199641
• LogD (pH = 7.4): -0.030418897
• Log P: 2.0605898
• 摩尔折射率: 110.7261 cm^3
• 极化性: 37.146446 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: -0.25
• LOG S: -1.85
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5