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

• ChemBase编号: 634030
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(ncc(C(=O)NCC2Cc3c(OC2)cccc3)cn1)c1sccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccs1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H17N3O2S/c23-19(15-10-20-18(21-11-15)17-6-3-7-25-17)22-9-13-8-14-4-1-2-5-16(14)24-12-13/h1-7,10-11,13H,8-9,12H2,(H,22,23)
• InChIKey: AZJWXJMNBYNZEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.010627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8133073
• LogD (pH = 7.4): 2.8133066
• Log P: 2.8133075
• 摩尔折射率: 107.4704 cm^3
• 极化性: 37.2338 Å^3
• 极化表面积: 64.11 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: 2.91
• LOG S: -4.25
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4