8-(2,6-diaminopyrimidin-4-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 685482
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C18H26N8O/c19-14-8-15(24-17(20)23-14)25-6-1-4-18(10-25)5-2-16(27)26(11-18)7-3-13-9-21-12-22-13/h8-9,12H,1-7,10-11H2,(H,21,22)(H4,19,20,23,24)
• InChIKey: FJSJTRLTKCHJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-diaminopyrimidin-4-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,6-diaminopyrimidin-4-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,6-diamino-4-pyrimidinyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101773
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9278959
• LogD (pH = 7.4): 0.100138515
• Log P: 0.332567
• 摩尔折射率: 105.8774 cm^3
• 极化性: 38.404766 Å^3
• 极化表面积: 130.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.13
• 极化表面积: 130.05 Å^2
• 可自由旋转的化学键: 4