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

• ChemBase编号: 866051
• 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(ccn2)NCC)CCC1)C
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H30N8/c1-3-20-16-8-9-21-19(22-16)27-12-6-7-15(13-27)18-24-23-17(25(18)2)14-26-10-4-5-11-26/h8-9,15H,3-7,10-14H2,1-2H3,(H,20,21,22)
• InChIKey: NRDZCMMXQMCBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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-ethyl-2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-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): -1.4235393
• LogD (pH = 7.4): 1.05558
• Log P: 1.3743984
• 摩尔折射率: 111.9141 cm^3
• 极化性: 40.19828 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.56
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6