4-(4-aminopyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 557545
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(nc(ccn1)N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nccc(n1)N
• InChI: InChI=1S/C16H26N6O/c1-3-21-9-7-16(6-4-14(21)23)12-22(11-10-20(16)2)15-18-8-5-13(17)19-15/h5,8H,3-4,6-7,9-12H2,1-2H3,(H2,17,18,19)
• InChIKey: DXRULYRMQNGNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-aminopyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(4-aminopyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-amino-2-pyrimidinyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6986475
• LogD (pH = 7.4): -0.42834854
• Log P: 0.3220618
• 摩尔折射率: 92.5203 cm^3
• 极化性: 34.202274 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.17
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2