methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 505220
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cnc(nc1)N1CCCC1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C16H25N7/c1-13(2)23-12-19-20-15(23)11-21(3)10-14-8-17-16(18-9-14)22-6-4-5-7-22/h8-9,12-13H,4-7,10-11H2,1-3H3
• InChIKey: YQSRXEOBOSHTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5653007
• LogD (pH = 7.4): 0.8932442
• Log P: 0.8995365
• 摩尔折射率: 94.3553 cm^3
• 极化性: 34.33783 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.88
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6