1-(2-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase编号: 767015
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N1CC2N(CC1)CCC2
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C18H27N5O/c1-13-19-17-6-9-21(14(2)24)8-5-16(17)18(20-13)23-11-10-22-7-3-4-15(22)12-23/h15H,3-12H2,1-2H3
• InChIKey: MBUWRYOANWBAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-methyl-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): -2.0164125
• LogD (pH = 7.4): -0.12617475
• Log P: 1.2734637
• 摩尔折射率: 95.6508 cm^3
• 极化性: 35.927967 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.33
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1