1-methyl-4-(4-methylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 819082
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(N2CC3(N(CC2)C)CCNCC3)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C14H23N5/c1-12-3-6-16-13(17-12)19-10-9-18(2)14(11-19)4-7-15-8-5-14/h3,6,15H,4-5,7-11H2,1-2H3
• InChIKey: HEPVVQOGWIWTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-(4-methylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-(4-methylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9138112
• LogD (pH = 7.4): -2.3468935
• Log P: 0.38258198
• 摩尔折射率: 77.7845 cm^3
• 极化性: 29.610786 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 1.98
• LOG S: -1.79
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 1