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

• ChemBase编号: 449948
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(nc2c(c1NCCN1C(=O)CCC1)CCNCC2)c1cnccc1
• Canonical SMILES: O=C1CCCN1CCNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C19H24N6O/c26-17-4-2-11-25(17)12-10-22-19-15-5-8-20-9-6-16(15)23-18(24-19)14-3-1-7-21-13-14/h1,3,7,13,20H,2,4-6,8-12H2,(H,22,23,24)
• InChIKey: RCYXDQJJLZXXJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.814388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5492334
• LogD (pH = 7.4): -1.3591952
• Log P: 0.74808097
• 摩尔折射率: 112.4042 cm^3
• 极化性: 38.589935 Å^3
• 极化表面积: 83.04 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: 0.9
• LOG S: -2.54
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5