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

• ChemBase编号: 382200
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(noc1C(C)C)N1CCc2c(nc(nc2CC1)C)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc(C)nc2c1CCN(CC2)c1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H29N7O/c1-12(2)17-22-18(23-26-17)25-9-6-14-15(7-10-25)20-13(3)21-16(14)19-8-11-24(4)5/h12H,6-11H2,1-5H3,(H,19,20,21)
• InChIKey: HKMWHJBUODLJJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1803178
• LogD (pH = 7.4): 1.4103767
• Log P: 2.846581
• 摩尔折射率: 106.6053 cm^3
• 极化性: 38.11706 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.7
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 6