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

• ChemBase编号: 565074
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)c1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C16H26N4O2/c1-12-17-15-4-7-19(2)6-3-14(15)16(18-12)20-8-10-22-13(11-20)5-9-21/h13,21H,3-11H2,1-2H3
• InChIKey: YWOROBOIMKDGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)ethanol
• 别名: 2-[4-(2,7-dimethyl-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: 15.887917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7758285
• LogD (pH = 7.4): 0.053672343
• Log P: 0.8464904
• 摩尔折射率: 88.0207 cm^3
• 极化性: 32.93247 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 0.63
• LOG S: -0.96
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3