5-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 521519
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(N2Cc3n(nc(c3)C)CCC2)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc(N2CCCn3c(C2)cc(n3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H28N6O/c1-3-26-13-18-21-17-6-8-20-7-5-16(17)19(22-18)24-9-4-10-25-15(12-24)11-14(2)23-25/h11,20H,3-10,12-13H2,1-2H3
• InChIKey: IMXGNYJRJORUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 5-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 2-(ethoxymethyl)-4-(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8232362
• LogD (pH = 7.4): -0.61790186
• Log P: 1.4539725
• 摩尔折射率: 114.907 cm^3
• 极化性: 38.618904 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.36
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4