5-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 315800
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(CC1)(CN(C)C)O)C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C14H22N4O4/c1-16(2)8-14(22)4-5-18(9-14)11(19)6-10-7-15-13(21)17(3)12(10)20/h7,22H,4-6,8-9H2,1-3H3,(H,15,21)
• InChIKey: SKJWGKNBRJQZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}-2-oxoethyl)-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.569509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.466812
• LogD (pH = 7.4): -3.8691726
• Log P: -2.4162917
• 摩尔折射率: 79.8727 cm^3
• 极化性: 30.68824 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.73
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 4