N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 604822
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: C1(C(=O)NCc2ncc(nc2)C)c2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H17N3O/c1-11-8-18-13(9-17-11)10-19-16(20)15-7-6-12-4-2-3-5-14(12)15/h2-5,8-9,15H,6-7,10H2,1H3,(H,19,20)
• InChIKey: HZMFUCSHCXFLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.673578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1223645
• LogD (pH = 7.4): 1.1223793
• Log P: 1.1223797
• 摩尔折射率: 76.2661 cm^3
• 极化性: 29.573225 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.96
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3