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

• ChemBase编号: 786917
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(N1CCc2c(=O)n(c(nc2CC1)C)C)N1CCOCC1
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H22N4O4S/c1-11-15-13-4-6-17(5-3-12(13)14(19)16(11)2)23(20,21)18-7-9-22-10-8-18/h3-10H2,1-2H3
• InChIKey: FGGBIGQRHOJMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-(morpholine-4-sulfonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-(morpholine-4-sulfonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(morpholin-4-ylsulfonyl)-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): -1.9447969
• LogD (pH = 7.4): -1.944791
• Log P: -1.9447908
• 摩尔折射率: 86.3417 cm^3
• 极化性: 33.6604 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.2
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 0