6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 532973
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-17-11-16(20-19(26)21-17)18(25)22-9-6-15(7-10-22)23-8-5-13-3-1-2-4-14(13)12-23/h1-4,11,15H,5-10,12H2,(H2,20,21,24,26)
• InChIKey: YTBXLESZMDQRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.200435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9799144
• LogD (pH = 7.4): -1.3870425
• Log P: -0.47654966
• 摩尔折射率: 98.2635 cm^3
• 极化性: 36.935276 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.74
• LOG S: -2.42
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2