2-amino-7-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 844248
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CN1Cc3c(OCC1)cccc3)CC2
• Canonical SMILES: Nc1nc2CN(CCc2c(=O)[nH]1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N5O3/c19-18-20-14-10-23(6-5-13(14)17(25)21-18)16(24)11-22-7-8-26-15-4-2-1-3-12(15)9-22/h1-4H,5-11H2,(H3,19,20,21,25)
• InChIKey: FNNYXUKAYJEZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.082103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5564908
• LogD (pH = 7.4): -0.5475207
• Log P: -0.4858662
• 摩尔折射率: 96.6706 cm^3
• 极化性: 36.51468 Å^3
• 极化表面积: 100.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 2