N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 501179
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)c1cncnc1)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1cncnc1)c([nH]2)C
• InChI: InChI=1S/C17H15N5O/c1-11-14(15-6-12(7-18)2-3-16(15)22-11)4-5-21-17(23)13-8-19-10-20-9-13/h2-3,6,8-10,22H,4-5H2,1H3,(H,21,23)
• InChIKey: PYLTUBRTFXYNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.85199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2916039
• LogD (pH = 7.4): 1.2916043
• Log P: 1.2916056
• 摩尔折射率: 88.0228 cm^3
• 极化性: 33.4452 Å^3
• 极化表面积: 94.46 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: 2
• Log P: 1.68
• LOG S: -4.99
• 极化表面积: 94.46 Å^2
• 可自由旋转的化学键: 4