2-(methylamino)-1-[4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 624913
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(c2c(ncn1)CCN(C(=O)CNC)CC2)N1CCSCC1
• Canonical SMILES: CNCC(=O)N1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C15H23N5OS/c1-16-10-14(21)19-4-2-12-13(3-5-19)17-11-18-15(12)20-6-8-22-9-7-20/h11,16H,2-10H2,1H3
• InChIKey: KBSZIVPDXYESEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-[4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-[4-(thiomorpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: N-methyl-2-oxo-2-(4-thiomorpholin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8711047
• LogD (pH = 7.4): -1.2764996
• Log P: 0.1485104
• 摩尔折射率: 91.2595 cm^3
• 极化性: 34.277145 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3