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

• ChemBase编号: 659432
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(cc(n2)C)NC)CCC1)C
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H30N8/c1-14-11-16(20-2)22-19(21-14)27-10-6-7-15(12-27)18-24-23-17(25(18)3)13-26-8-4-5-9-26/h11,15H,4-10,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: WDBGVXNZDAPHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2136736
• LogD (pH = 7.4): 0.45504314
• Log P: 1.1489606
• 摩尔折射率: 111.757 cm^3
• 极化性: 40.121418 Å^3
• 极化表面积: 75.0 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: 3.05
• LOG S: -3.5
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5