N-(2-methoxyethyl)-4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 728905
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCSCC1
• Canonical SMILES: COCCNc1nc(N2CCSCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H25N5OS/c1-21-9-6-17-15-18-13-3-5-16-4-2-12(13)14(19-15)20-7-10-22-11-8-20/h16H,2-11H2,1H3,(H,17,18,19)
• InChIKey: HKZIYLWFNRALLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: N-(2-methoxyethyl)-4-thiomorpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 15.519132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.364671
• LogD (pH = 7.4): -1.0294571
• Log P: 1.1347063
• 摩尔折射率: 94.7426 cm^3
• 极化性: 34.745792 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -0.22
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5