6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 316925
• 分子式: C18H29N9
• 平均质量: 371.48316
• 单一同位素质量: 371.25459197
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2nc(nc(c2)N)N)CCC1)C
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H29N9/c1-25-16(12-26-7-3-2-4-8-26)23-24-17(25)13-6-5-9-27(11-13)15-10-14(19)21-18(20)22-15/h10,13H,2-9,11-12H2,1H3,(H4,19,20,21,22)
• InChIKey: DUSBOTGCWVWSAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.081503
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.008088
• LogD (pH = 7.4): 0.61346847
• Log P: 0.9259866
• 摩尔折射率: 111.287 cm^3
• 极化性: 39.505596 Å^3
• 极化表面积: 115.01 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.67
• 极化表面积: 115.01 Å^2
• 可自由旋转的化学键: 4