(1-{7-ethyl-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanol

• ChemBase编号: 714622
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc(nc2c1CCN(CC2)CC)c1ccccc1)N1CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1nc(nc2c1CCN(CC2)CC)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-24-11-9-18-19(10-12-24)22-20(17-6-4-3-5-7-17)23-21(18)25-13-8-16(14-25)15-26/h3-7,16,26H,2,8-15H2,1H3
• InChIKey: SEUTVDYXWGZSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{7-ethyl-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanol
• IUPAC传统名: (1-{7-ethyl-2-phenyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanol
• 别名: [1-(7-ethyl-2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.428477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20948255
• LogD (pH = 7.4): 1.9665064
• Log P: 3.2850983
• 摩尔折射率: 117.4961 cm^3
• 极化性: 40.74798 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.61
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4