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

• ChemBase编号: 744674
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H26N6O/c26-14-13-24-9-11-25(12-10-24)19-16-3-7-21-8-4-17(16)22-18(23-19)15-1-5-20-6-2-15/h1-2,5-6,21,26H,3-4,7-14H2
• InChIKey: UEKUZDIOODSQKX-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]piperazin-1-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]piperazin-1-yl}ethanol
• 别名: 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.08544
• LogD (pH = 7.4): -1.3396919
• Log P: 1.0342746
• 摩尔折射率: 113.7958 cm^3
• 极化性: 39.525337 Å^3
• 极化表面积: 77.41 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: -0.17
• LOG S: -0.63
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4