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

• ChemBase编号: 663257
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(c(C(=O)NCCN2Cc3c(CC2)cccc3)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(17-13-24-19(25-21(17)28)18-7-3-4-9-22-18)23-10-12-26-11-8-15-5-1-2-6-16(15)14-26/h1-7,9,13H,8,10-12,14H2,(H,23,27)(H,24,25,28)
• InChIKey: WFYWSRKCDKVBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(pyridin-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.626125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5603852
• LogD (pH = 7.4): 3.0820441
• Log P: 3.320188
• 摩尔折射率: 117.8153 cm^3
• 极化性: 40.891106 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.55
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5