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

• ChemBase编号: 735483
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2cc(ncn2)N(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncnc(c1)N(C)C)CN1CCCC1
• InChI: InChI=1S/C19H30N8/c1-24(2)16-11-17(21-14-20-16)27-10-6-7-15(12-27)19-23-22-18(25(19)3)13-26-8-4-5-9-26/h11,14-15H,4-10,12-13H2,1-3H3
• InChIKey: OMZLPIMUIIEQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{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,N-dimethyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,N-dimethyl-6-{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: 0
• LogD (pH = 5.5): -1.3786936
• LogD (pH = 7.4): 1.2656875
• Log P: 1.5685277
• 摩尔折射率: 111.7678 cm^3
• 极化性: 40.193707 Å^3
• 极化表面积: 66.21 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: 0
• Log P: 1.66
• LOG S: -2.31
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5