1-[4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one

• ChemBase编号: 742078
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2c(ncn1)CCN(C(=O)CC(c1ccccc1)C)CC2)NC1CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-15(16-5-3-2-4-6-16)13-20(26)25-11-9-18-19(10-12-25)22-14-23-21(18)24-17-7-8-17/h2-6,14-15,17H,7-13H2,1H3,(H,22,23,24)
• InChIKey: ZULIRSLVZPRSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
• IUPAC传统名: 1-[4-(cyclopropylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
• 别名: N-cyclopropyl-7-(3-phenylbutanoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.203773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6205478
• LogD (pH = 7.4): 2.6743948
• Log P: 2.6751275
• 摩尔折射率: 104.613 cm^3
• 极化性: 39.271893 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5