6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 755589
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(c2cc(ncn2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCC(CC1)n1nnc(c1)C1CCCC1)C
• InChI: InChI=1S/C19H29N7/c1-14(2)22-18-11-19(21-13-20-18)25-9-7-16(8-10-25)26-12-17(23-24-26)15-5-3-4-6-15/h11-16H,3-10H2,1-2H3,(H,20,21,22)
• InChIKey: DIYXDHRXWZNMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-N-isopropylpyrimidin-4-amine
• 别名: 6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-isopropylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.832495
• LogD (pH = 7.4): 3.0951464
• Log P: 3.250026
• 摩尔折射率: 117.1132 cm^3
• 极化性: 38.66523 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.71
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5