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

• ChemBase编号: 364423
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)(N1CCc2c(nc(nc2CC1)C)NCCOC)N1CCOCC1
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O3/c1-13-19-15-4-7-21(17(23)22-8-11-25-12-9-22)6-3-14(15)16(20-13)18-5-10-24-2/h3-12H2,1-2H3,(H,18,19,20)
• InChIKey: TWWABMTUASCCOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.806282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25139326
• LogD (pH = 7.4): 0.14518586
• Log P: 0.15357098
• 摩尔折射率: 96.7428 cm^3
• 极化性: 35.864124 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.26
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4