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

• ChemBase编号: 409969
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12c(=O)n(c(nc1CCN(c1c3c(ncc1)cccc3)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)c1ccnc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c1-13-21-17-9-12-23(11-8-15(17)19(24)22(13)2)18-7-10-20-16-6-4-3-5-14(16)18/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: GZFNPBYFCYHBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-(quinolin-4-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-(quinolin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-quinolin-4-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29286557
• LogD (pH = 7.4): 0.9578913
• Log P: 1.6092536
• 摩尔折射率: 95.2467 cm^3
• 极化性: 36.74191 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1