5-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 409020
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnc(nc2)NC)CC1)C1CCCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-20-19-21-10-16(11-22-19)18(27)25-8-6-14(7-9-25)12-26-13-17(23-24-26)15-4-2-3-5-15/h10-11,13-15H,2-9,12H2,1H3,(H,20,21,22)
• InChIKey: MNGYONWMSIGHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine
• 别名: 5-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.819036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6169653
• LogD (pH = 7.4): 1.617062
• Log P: 1.6170632
• 摩尔折射率: 116.526 cm^3
• 极化性: 38.557606 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5