5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 428596
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)15-19-11-14(16(24)20-15)17(25)23-10-9-22(4)18(12-23)5-7-21(3)8-6-18/h11,13H,5-10,12H2,1-4H3,(H,19,20,24)
• InChIKey: UYTAZCVEGAKIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-2-isopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.2755575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1835766
• LogD (pH = 7.4): -1.8556103
• Log P: -0.7939716
• 摩尔折射率: 97.6318 cm^3
• 极化性: 37.660706 Å^3
• 极化表面积: 68.25 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2