2-methyl-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 630297
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H19N5O3/c1-10-3-4-16(26-10)14-9-15(22-21-14)18(25)23-7-5-12-13(6-8-23)19-11(2)20-17(12)24/h3-4,9H,5-8H2,1-2H3,(H,21,22)(H,19,20,24)
• InChIKey: FYPCGOBGKCIQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]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: 8.561743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06542809
• LogD (pH = 7.4): -0.09301932
• Log P: -0.06505978
• 摩尔折射率: 96.7416 cm^3
• 极化性: 36.405506 Å^3
• 极化表面积: 103.59 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: 0.19
• LOG S: -3.25
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 2