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

• ChemBase编号: 772042
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)NC1CN(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(CN1C)Nc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-25-12-13(5-6-17(25)26)22-18-14-7-10-20-11-8-15(14)23-19(24-18)16-4-2-3-9-21-16/h2-4,9,13,20H,5-8,10-12H2,1H3,(H,22,23,24)
• InChIKey: PRGWEFXRCPHVKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0843947
• LogD (pH = 7.4): -0.8940419
• Log P: 1.1959045
• 摩尔折射率: 111.7024 cm^3
• 极化性: 38.596413 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.126797

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.66
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3