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

• ChemBase编号: 441395
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCCOc1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCCOc1cccnc1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-22-18-7-11-24(15(2)25)10-6-17(18)19(23-14)21-9-4-12-26-16-5-3-8-20-13-16/h3,5,8,13H,4,6-7,9-12H2,1-2H3,(H,21,22,23)
• InChIKey: ADNZFJDBGZNHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[3-(pyridin-3-yloxy)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[3-(pyridin-3-yloxy)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[3-(pyridin-3-yloxy)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.886255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31518865
• LogD (pH = 7.4): 0.79273176
• Log P: 0.80247825
• 摩尔折射率: 101.4154 cm^3
• 极化性: 37.87441 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6