1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase编号: 579890
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: CN1CCc2c(CC1)c(nc(n2)C)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H27N5O2/c1-15-21-17-7-11-23(2)10-6-16(17)19(22-15)24-8-4-9-25(13-12-24)20(26)18-5-3-14-27-18/h3,5,14H,4,6-13H2,1-2H3
• InChIKey: OVNVWIFWXGMBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(furan-2-carbonyl)-1,4-diazepane
• 别名: 4-[4-(2-furoyl)-1,4-diazepan-1-yl]-2,7-dimethyl-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): -0.93061537
• LogD (pH = 7.4): 0.9020857
• Log P: 1.6959608
• 摩尔折射率: 106.3664 cm^3
• 极化性: 39.084915 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.56
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2