5-[4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrazin-2-ol

• ChemBase编号: 522742
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1ncc(nc1)O)CC2)N1CCOCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(CC1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H20N6O3/c24-15-10-18-14(9-19-15)17(25)23-3-1-12-13(2-4-23)20-11-21-16(12)22-5-7-26-8-6-22/h9-11H,1-8H2,(H,19,24)
• InChIKey: AMKUQKUSZRWTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrazin-2-ol
• 别名: 5-[(4-morpholin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695632
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.11469474
• LogD (pH = 7.4): 0.15326685
• Log P: 0.15597275
• 摩尔折射率: 95.1187 cm^3
• 极化性: 34.989388 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.66
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 2