2-amino-6-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 694722
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CC(CC=C)(CO)CCC1)N
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C15H22N4O3/c1-2-4-15(10-20)5-3-6-19(9-15)13(22)8-11-7-12(21)18-14(16)17-11/h2,7,20H,1,3-6,8-10H2,(H3,16,17,18,21)
• InChIKey: UAWJHKWWDVRAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 6-{2-[3-allyl-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2-aminopyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.141179
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7063917
• LogD (pH = 7.4): -0.69426805
• Log P: -0.6870745
• 摩尔折射率: 83.6511 cm^3
• 极化性: 31.36438 Å^3
• 极化表面积: 108.02 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: 4
• 质子供体: 3
• Log P: 0.1
• LOG S: -2.83
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 5