5-(2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 448695
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C19H31N5O2/c1-5-16-20-14(2)15(18(26)21-16)12-17(25)24-8-6-19(7-9-24)13-22(3)10-11-23(19)4/h5-13H2,1-4H3,(H,20,21,26)
• InChIKey: KACZFPDDXVPVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2-ethyl-6-methyl-3H-pyrimidin-4-one
• 别名: 5-[2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-2-oxoethyl]-2-ethyl-6-methylpyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.45
• LOG S: -2.22
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -3.8396127
• LogD (pH = 7.4): -2.2368774
• Log P: -1.1184154
• 摩尔折射率: 103.4256 cm^3
• 极化性: 39.499428 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.400508
• 质子受体: 5
• 质子供体: 1