7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 704854
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)C1CN(Cc3occc3)CCC1)CC2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C19H24N4O3/c24-18-16-5-8-23(9-6-17(16)20-13-21-18)19(25)14-3-1-7-22(11-14)12-15-4-2-10-26-15/h2,4,10,13-14H,1,3,5-9,11-12H2,(H,20,21,24)
• InChIKey: MXNRSNXBZRKGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.435709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9797
• LogD (pH = 7.4): -1.2431675
• Log P: -0.32121915
• 摩尔折射率: 98.2867 cm^3
• 极化性: 37.08665 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3