N-(2-{[7-(5-cyanopyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide

• ChemBase编号: 720174
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(ncnc1CCN(c1ncc(C#N)cc1)CC2)NCCNC(=O)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCc2c(CC1)ncnc2NCCNC(=O)C
• InChI: InChI=1S/C18H21N7O/c1-13(26)20-6-7-21-18-15-4-8-25(9-5-16(15)23-12-24-18)17-3-2-14(10-19)11-22-17/h2-3,11-12H,4-9H2,1H3,(H,20,26)(H,21,23,24)
• InChIKey: VMMCVDSBKMSACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[7-(5-cyanopyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[7-(5-cyanopyridin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
• 别名: N-(2-{[7-(5-cyanopyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.121359
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.29422593
• LogD (pH = 7.4): 0.55791444
• Log P: 0.5626053
• 摩尔折射率: 101.0294 cm^3
• 极化性: 36.42346 Å^3
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.55
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 5