3-(pyrazin-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 607527
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(c2c(CNC(=O)CCc3nccnc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCc1cnccn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-21(8-7-20-15-23-11-12-24-20)26-14-18-6-3-10-25-22(18)27-13-9-17-4-1-2-5-19(17)16-27/h1-6,10-12,15H,7-9,13-14,16H2,(H,26,28)
• InChIKey: UWLCAKWTZGFUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrazin-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-(pyrazin-2-yl)propanamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.079679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2223163
• LogD (pH = 7.4): 1.8627902
• Log P: 1.884531
• 摩尔折射率: 109.0679 cm^3
• 极化性: 41.248436 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.88
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6