N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 496180
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(onc1CCNc1nc(nc2c1CCNCC2)C)C1CC1
• Canonical SMILES: Cc1nc(NCCc2noc(n2)C2CC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H22N6O/c1-10-19-13-5-8-17-7-4-12(13)15(20-10)18-9-6-14-21-16(23-22-14)11-2-3-11/h11,17H,2-9H2,1H3,(H,18,19,20)
• InChIKey: NVSIFNBWDCFKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6024135
• LogD (pH = 7.4): -0.35239807
• Log P: 1.7791013
• 摩尔折射率: 89.8675 cm^3
• 极化性: 32.504215 Å^3
• 极化表面积: 88.76 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: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -1.74
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5