7-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 594465
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(noc1C(C)C)N1CCc2c(nc(nc2CC1)N)N1CCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCCC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C17H25N7O/c1-11(2)15-21-17(22-25-15)24-9-5-12-13(6-10-24)19-16(18)20-14(12)23-7-3-4-8-23/h11H,3-10H2,1-2H3,(H2,18,19,20)
• InChIKey: JXUBEIBSGAXQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 7-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 7-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.57096
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.342707
• LogD (pH = 7.4): 2.6644595
• Log P: 2.922183
• 摩尔折射率: 100.384 cm^3
• 极化性: 35.262554 Å^3
• 极化表面积: 97.2 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: 1.15
• LOG S: -2.69
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 3