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

• ChemBase编号: 572294
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cc3nnn(c3cc1)C)CC2)C)C
• Canonical SMILES: Cn1nnc2c1ccc(c2)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H22N6O/c1-12-19-15-7-9-24(8-6-14(15)18(25)22(12)2)11-13-4-5-17-16(10-13)20-21-23(17)3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: XRSAZEJBXRBDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[(1-methyl-1,2,3-benzotriazol-5-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3036866
• LogD (pH = 7.4): -0.6048619
• Log P: 0.7366643
• 摩尔折射率: 108.6556 cm^3
• 极化性: 37.54621 Å^3
• 极化表面积: 66.62 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.05
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2