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

• ChemBase编号: 602656
• 分子式: C18H29N9
• 平均质量: 371.48316
• 单一同位素质量: 371.25459197
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)N)N)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cc(N)nc(n1)N)CN1CCCC1
• InChI: InChI=1S/C18H29N9/c1-2-27-16(12-25-7-3-4-8-25)23-24-17(27)13-5-9-26(10-6-13)15-11-14(19)21-18(20)22-15/h11,13H,2-10,12H2,1H3,(H4,19,20,21,22)
• InChIKey: VDABDIRFIFSARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{4-[4-ethyl-5-(pyrrolidin-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: 17.082485
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3960896
• LogD (pH = 7.4): 0.3246894
• Log P: 0.6823184
• 摩尔折射率: 111.5886 cm^3
• 极化性: 39.50573 Å^3
• 极化表面积: 115.01 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: 2
• Log P: 0.84
• LOG S: -1.62
• 极化表面积: 115.01 Å^2
• 可自由旋转的化学键: 5