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

• ChemBase编号: 839412
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCn1nccc1C)CC2)N1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CC=CC1)CCn1nccc1C
• InChI: InChI=1S/C19H24N6O/c1-15-4-8-22-25(15)13-7-18(26)23-11-5-16-17(6-12-23)20-14-21-19(16)24-9-2-3-10-24/h2-4,8,14H,5-7,9-13H2,1H3
• InChIKey: CUCLZVYZHMGDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1342363
• LogD (pH = 7.4): 1.1730822
• Log P: 1.1736008
• 摩尔折射率: 114.3661 cm^3
• 极化性: 37.61053 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4