3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide

• ChemBase编号: 518897
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-21-12-15-6-4-3-5-14(15)11-16(21)13-22(2)18(25)8-10-23-9-7-17(24)20-19(23)26/h3-7,9,16H,8,10-13H2,1-2H3,(H,20,24,26)
• InChIKey: VXBDVNLYJCXDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.767454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7661352
• LogD (pH = 7.4): -0.025030008
• Log P: 0.46771392
• 摩尔折射率: 98.8771 cm^3
• 极化性: 37.731003 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.15
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5