1-(2-{[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 589344
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(nc2c(c1NCCN1C(=O)NCC1)CCNCC2)c1ncccc1
• Canonical SMILES: O=C1NCCN1CCNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C18H23N7O/c26-18-22-10-12-25(18)11-9-21-16-13-4-7-19-8-5-14(13)23-17(24-16)15-3-1-2-6-20-15/h1-3,6,19H,4-5,7-12H2,(H,22,26)(H,21,23,24)
• InChIKey: AMUWNMRFFVXSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-{2-[(2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.604636
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5347917
• LogD (pH = 7.4): -1.3450943
• Log P: 0.74571306
• 摩尔折射率: 110.7413 cm^3
• 极化性: 37.896473 Å^3
• 极化表面积: 95.07 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: 3
• Log P: -0.44
• LOG S: -2.71
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5