2-(dimethylamino)-7-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 466205
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)Cn1nc(cc1)C)CC2)N(C)C
• Canonical SMILES: Cc1ccn(n1)CC(=O)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H22N6O2/c1-11-4-9-22(19-11)10-14(23)21-7-5-12-13(6-8-21)17-16(20(2)3)18-15(12)24/h4,9H,5-8,10H2,1-3H3,(H,17,18,24)
• InChIKey: AQICVKDXHKQBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[2-(3-methylpyrazol-1-yl)acetyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.015817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98587245
• LogD (pH = 7.4): -0.94921076
• Log P: -0.93929136
• 摩尔折射率: 102.0633 cm^3
• 极化性: 33.629845 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.44
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3