9-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 335492
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: O=C1NCCNC21CCN(CC2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)14-19-10-13(12(3)21-14)15(23)22-8-4-17(5-9-22)16(24)18-6-7-20-17/h10-11,20H,4-9H2,1-3H3,(H,18,24)
• InChIKey: SNUNVTWHVSDBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.450161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0514448
• LogD (pH = 7.4): -0.5670647
• Log P: -0.35637715
• 摩尔折射率: 91.0421 cm^3
• 极化性: 34.628185 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -1.26
• LOG S: -1.85
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2