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

• ChemBase编号: 347742
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(N2CC(OCC2)CCO)c2c(ncn1)CCNCC2
• Canonical SMILES: OCCC1OCCN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H22N4O2/c19-7-3-11-9-18(6-8-20-11)14-12-1-4-15-5-2-13(12)16-10-17-14/h10-11,15,19H,1-9H2
• InChIKey: CCGJBRXQSWTDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)ethanol
• 别名: 2-[4-(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: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3003042
• LogD (pH = 7.4): -2.1971786
• Log P: -0.11991685
• 摩尔折射率: 78.1016 cm^3
• 极化性: 29.335068 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: 0.56
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3