N,4-dimethyl-6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 831462
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(c(nn1)C1CN(c2nc(nc(c2)C)NC)CCC1)C)Cn1nccc1
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H25N9/c1-13-10-15(22-18(19-2)21-13)26-8-4-6-14(11-26)17-24-23-16(25(17)3)12-27-9-5-7-20-27/h5,7,9-10,14H,4,6,8,11-12H2,1-3H3,(H,19,21,22)
• InChIKey: XIUGYTAVCZDVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: N,4-dimethyl-6-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: N,4-dimethyl-6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.996752
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8513774
• LogD (pH = 7.4): 0.36863744
• Log P: 0.95409954
• 摩尔折射率: 119.1893 cm^3
• 极化性: 38.302444 Å^3
• 极化表面积: 89.58 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: 0.26
• LOG S: -3.41
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 5