1-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 755548
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCC1(CCNC1)O
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNCC1(O)CNCC1
• InChI: InChI=1S/C13H22N4O2/c1-10-7-11(2)17(12(18)16-10)6-5-15-9-13(19)3-4-14-8-13/h7,14-15,19H,3-6,8-9H2,1-2H3
• InChIKey: ILMRCDWKZSSRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025066
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.71337
• LogD (pH = 7.4): -4.8007603
• Log P: -1.5115209
• 摩尔折射率: 74.4684 cm^3
• 极化性: 28.593973 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.93
• LOG S: -0.81
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5