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

• ChemBase编号: 494731
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)c1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H25N5O2/c25-11-5-15-13-24(10-12-26-15)19-16-3-8-21-9-4-17(16)22-18(23-19)14-1-6-20-7-2-14/h1-2,6-7,15,21,25H,3-5,8-13H2
• InChIKey: VISQVYMQCZIDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(pyridin-4-yl)-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-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethanol
• 别名: 2-[4-(2-pyridin-4-yl-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): -2.245357
• LogD (pH = 7.4): -1.0581987
• Log P: 1.0481071
• 摩尔折射率: 111.3558 cm^3
• 极化性: 38.692326 Å^3
• 极化表面积: 83.4 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.13
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 4