9-(2-methyl-6-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 703329
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H25N5O/c1-3-4-13-11-14(20-12(2)19-13)21-9-5-16(6-10-21)15(22)17-7-8-18-16/h11,18H,3-10H2,1-2H3,(H,17,22)
• InChIKey: IPXPNWVLXLKJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methyl-6-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(2-methyl-6-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(2-methyl-6-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.741118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8262837
• LogD (pH = 7.4): 0.81614566
• Log P: 1.1071334
• 摩尔折射率: 86.9389 cm^3
• 极化性: 32.901302 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.98
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3