2-methyl-N-[3-(methylsulfanyl)propyl]-7-(pyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 439770
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c12c(nc(nc1CCN(c1ncccn1)CC2)C)NCCCSC
• Canonical SMILES: CSCCCNc1nc(C)nc2c1CCN(CC2)c1ncccn1
• InChI: InChI=1S/C17H24N6S/c1-13-21-15-6-11-23(17-19-7-3-8-20-17)10-5-14(15)16(22-13)18-9-4-12-24-2/h3,7-8H,4-6,9-12H2,1-2H3,(H,18,21,22)
• InChIKey: KDGGIDZWOAQDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(methylsulfanyl)propyl]-7-(pyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[3-(methylsulfanyl)propyl]-7-(pyrimidin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[3-(methylthio)propyl]-7-pyrimidin-2-yl-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: 1
• LogD (pH = 5.5): 1.698958
• LogD (pH = 7.4): 2.621797
• Log P: 2.6659083
• 摩尔折射率: 102.8296 cm^3
• 极化性: 37.293453 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.29
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6