2-(pyridin-3-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 669764
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1)c1cccnc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-16(14-27-10-8-17-5-2-3-6-19(17)15-27)26-22(28)20-12-24-21(25-13-20)18-7-4-9-23-11-18/h2-7,9,11-13,16H,8,10,14-15H2,1H3,(H,26,28)
• InChIKey: HHOMLNKFOQZWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.193462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17764418
• LogD (pH = 7.4): 1.8884598
• Log P: 2.3466449
• 摩尔折射率: 120.3117 cm^3
• 极化性: 42.126095 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5