6-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 723677
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=c1cc(CN2CC(O)c3c(C2)cccc3)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H15N3O3/c18-12-8-17(6-9-3-1-2-4-11(9)12)7-10-5-13(19)16-14(20)15-10/h1-5,12,18H,6-8H2,(H2,15,16,19,20)
• InChIKey: SSSGNZVROORXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.688652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2267995
• LogD (pH = 7.4): -0.20502816
• Log P: -0.14601624
• 摩尔折射率: 74.1886 cm^3
• 极化性: 27.942259 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -1.88
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 2