1-{4-[(3-ethoxy-2-hydroxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 387359
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c12c(ncnc1CCN(C(=O)C)CC2)NCC(O)COCC
• Canonical SMILES: CCOCC(CNc1ncnc2c1CCN(CC2)C(=O)C)O
• InChI: InChI=1S/C15H24N4O3/c1-3-22-9-12(21)8-16-15-13-4-6-19(11(2)20)7-5-14(13)17-10-18-15/h10,12,21H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: SVADHIGGSBQOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-ethoxy-2-hydroxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-ethoxy-2-hydroxypropyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: 1-[(7-acetyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-3-ethoxypropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.090698
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7318131
• LogD (pH = 7.4): -0.67760515
• Log P: -0.6768671
• 摩尔折射率: 85.2849 cm^3
• 极化性: 31.76615 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.99
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6