N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 548696
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(ncc(C(=O)NCC2c3c(CCO2)cccc3)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-20(16-11-22-19(23-12-16)15-5-3-8-21-10-15)24-13-18-17-6-2-1-4-14(17)7-9-26-18/h1-6,8,10-12,18H,7,9,13H2,(H,24,25)
• InChIKey: TZGHALACDHLYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.059247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8686067
• LogD (pH = 7.4): 1.8768207
• Log P: 1.8769275
• 摩尔折射率: 108.5875 cm^3
• 极化性: 37.596336 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.23
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4