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

• ChemBase编号: 645461
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(=O)n(c(nc1CCN(c1cc(c3nc(no3)C)ccn1)CC2)C)C
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H20N6O2/c1-11-20-17(26-22-11)13-4-7-19-16(10-13)24-8-5-14-15(6-9-24)21-12(2)23(3)18(14)25/h4,7,10H,5-6,8-9H2,1-3H3
• InChIKey: JYNUPTAJHVWSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.553996
• LogD (pH = 7.4): 1.5596237
• Log P: 1.559696
• 摩尔折射率: 109.8241 cm^3
• 极化性: 36.402348 Å^3
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.43
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 2