1-[4-(cyclopropylamino)-2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 566570
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)Cc1nonc1C)CC2)NC1CC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H24N6O2/c1-3-16-20-14-7-9-24(17(25)10-15-11(2)22-26-23-15)8-6-13(14)18(21-16)19-12-4-5-12/h12H,3-10H2,1-2H3,(H,19,20,21)
• InChIKey: SOCXGFLZOOOOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylamino)-2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylamino)-2-ethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: N-cyclopropyl-2-ethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.537666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2851965
• LogD (pH = 7.4): 1.5841721
• Log P: 1.5897044
• 摩尔折射率: 99.3048 cm^3
• 极化性: 36.133175 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5