2-{4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethan-1-ol

• ChemBase编号: 472682
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)c1nc(COCC)nc2c1CCNCC2
• InChI: InChI=1S/C17H28N4O3/c1-2-23-12-16-19-15-4-7-18-6-3-14(15)17(20-16)21-8-10-24-13(11-21)5-9-22/h13,18,22H,2-12H2,1H3
• InChIKey: UFHVWYZGPAJGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethanol
• 别名: 2-{4-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.8879175
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7177582
• LogD (pH = 7.4): -1.5134854
• Log P: 0.5587489
• 摩尔折射率: 93.928 cm^3
• 极化性: 35.55516 Å^3
• 极化表面积: 79.74 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: 6
• 质子供体: 2
• Log P: -0.72
• LOG S: -0.03
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 6