N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 564141
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)NCc2c(cc3c(c2)CCC3)OC)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H23N3O2/c1-3-5-17-16(11-20-12-22-17)19(23)21-10-15-8-13-6-4-7-14(13)9-18(15)24-2/h8-9,11-12H,3-7,10H2,1-2H3,(H,21,23)
• InChIKey: DLELGQYFMJEHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.134042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9749975
• LogD (pH = 7.4): 2.975013
• Log P: 2.975014
• 摩尔折射率: 94.4738 cm^3
• 极化性: 35.411854 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.55
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6