1-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 477250
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-14(26)24-9-11-25(12-10-24)19-16-4-7-20-8-5-17(16)22-18(23-19)15-3-2-6-21-13-15/h2-3,6,13,20H,4-5,7-12H2,1H3
• InChIKey: TWIQXUDVUSOODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}ethanone
• 别名: 4-(4-acetylpiperazin-1-yl)-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2554781
• LogD (pH = 7.4): -1.0622038
• Log P: 1.0392965
• 摩尔折射率: 111.7747 cm^3
• 极化性: 38.58946 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.69
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2