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

• ChemBase编号: 598395
• 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)N1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-17-10-16(20-19(26)21-17)18(25)23-8-3-6-15(12-23)22-9-7-13-4-1-2-5-14(13)11-22/h1-2,4-5,10,15H,3,6-9,11-12H2,(H2,20,21,24,26)
• InChIKey: QARGTDYMNCMJCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.934868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0774739
• LogD (pH = 7.4): -0.32314265
• Log P: 0.18273641
• 摩尔折射率: 98.0427 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: 0.67
• LOG S: -2.36
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2