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

• ChemBase编号: 459379
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCn1cncc1)CC2)NC1CCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1CCC1)CCn1cncc1
• InChI: InChI=1S/C18H24N6O/c25-17(6-8-23-11-7-19-13-23)24-9-4-15-16(5-10-24)20-12-21-18(15)22-14-2-1-3-14/h7,11-14H,1-6,8-10H2,(H,20,21,22)
• InChIKey: QAPYJIWXXFPPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclobutylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(imidazol-1-yl)propan-1-one
• 别名: N-cyclobutyl-7-[3-(1H-imidazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.211391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.016470602
• LogD (pH = 7.4): 0.5016112
• Log P: 0.5705622
• 摩尔折射率: 97.3923 cm^3
• 极化性: 36.101143 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.75
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5