6-methyl-4-(4-methyl-1H-imidazol-5-yl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 780561
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H21N5O2/c1-11-15(17(23-19(26)22-11)16-12(2)20-10-21-16)18(25)24-8-7-13-5-3-4-6-14(13)9-24/h3-6,10,17H,7-9H2,1-2H3,(H,20,21)(H2,22,23,26)
• InChIKey: QICGLMRRZDSQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-(5-methyl-3H-imidazol-4-yl)-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.450525
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8790967
• LogD (pH = 7.4): -0.19556916
• Log P: -0.15806058
• 摩尔折射率: 98.8778 cm^3
• 极化性: 36.935837 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.88
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2