2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 743778
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C22H22N4O/c1-15-5-4-8-18(9-15)22-24-11-16(12-25-22)13-26-14-19-7-3-2-6-17(19)10-20(26)21(23)27/h2-9,11-12,20H,10,13-14H2,1H3,(H2,23,27)
• InChIKey: GONHKSPGWUWOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.704298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7174475
• LogD (pH = 7.4): 3.4680905
• Log P: 3.4945567
• 摩尔折射率: 117.2916 cm^3
• 极化性: 41.404396 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.96
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4