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

• ChemBase编号: 568777
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CN1CC(CC1)c1ccccc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-23-20-10-13-26(12-9-19(20)22(28)24(16)2)21(27)15-25-11-8-18(14-25)17-6-4-3-5-7-17/h3-7,18H,8-15H2,1-2H3
• InChIKey: PCEZZOOAUPOESF-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.00248
• LogD (pH = 7.4): -0.22928022
• Log P: 0.58344585
• 摩尔折射率: 110.6347 cm^3
• 极化性: 41.958355 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.35
• LOG S: -3.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3