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

• ChemBase编号: 528168
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1)c1ccncc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-16(14-27-11-8-17-4-2-3-5-19(17)15-27)26-22(28)20-12-24-21(25-13-20)18-6-9-23-10-7-18/h2-7,9-10,12-13,16H,8,11,14-15H2,1H3,(H,26,28)
• InChIKey: NBSMGERVYHESOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-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-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.237355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18011059
• LogD (pH = 7.4): 1.8859841
• Log P: 2.3466449
• 摩尔折射率: 120.3117 cm^3
• 极化性: 42.124397 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: 1.72
• LOG S: -3.39
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5