3-(furan-2-yl)-1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}propan-1-one

• ChemBase编号: 394679
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCc1occc1)CC2)NC1CCOC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1COCC1)CCc1ccco1
• InChI: InChI=1S/C19H24N4O3/c24-18(4-3-15-2-1-10-26-15)23-8-5-16-17(6-9-23)20-13-21-19(16)22-14-7-11-25-12-14/h1-2,10,13-14H,3-9,11-12H2,(H,20,21,22)
• InChIKey: PKYMEULEGNCSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• 别名: 7-[3-(2-furyl)propanoyl]-N-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.497732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.675973
• LogD (pH = 7.4): 0.72741157
• Log P: 0.72810936
• 摩尔折射率: 99.0082 cm^3
• 极化性: 36.86463 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5