2-cyclopropyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 361063
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-19(13-23-20(24-21)16-5-6-16)22(28)25-11-8-18(9-12-25)26-10-7-15-3-1-2-4-17(15)14-26/h1-4,13,16,18H,5-12,14H2,(H,23,24,27)
• InChIKey: IRAIMFIWTYKVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.657927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8850772
• LogD (pH = 7.4): -0.27873048
• Log P: 0.7452329
• 摩尔折射率: 107.8121 cm^3
• 极化性: 41.227524 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3