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

• ChemBase编号: 454762
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(ncc(C(=O)NCCN2c3c(CCC2)cccc3)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H21N5O/c27-21(18-14-24-20(25-15-18)17-6-3-9-22-13-17)23-10-12-26-11-4-7-16-5-1-2-8-19(16)26/h1-3,5-6,8-9,13-15H,4,7,10-12H2,(H,23,27)
• InChIKey: YXZWNNPGTSCWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.082051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5716689
• LogD (pH = 7.4): 2.626084
• Log P: 2.626813
• 摩尔折射率: 116.3798 cm^3
• 极化性: 39.895393 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5