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

• ChemBase编号: 848701
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)CCc1c(n(nc1C)C)C)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H25N5O2/c1-11-14(12(2)22(4)21-11)5-6-17(24)23-9-7-15-16(8-10-23)19-13(3)20-18(15)25/h5-10H2,1-4H3,(H,19,20,25)
• InChIKey: DQVRMMQSHZVSCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.231218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40120196
• LogD (pH = 7.4): -0.4042639
• Log P: -0.39860296
• 摩尔折射率: 108.1689 cm^3
• 极化性: 35.990646 Å^3
• 极化表面积: 79.59 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: 1.0
• LOG S: -2.56
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3