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

• ChemBase编号: 335596
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)NC)CC1)CN1CCCC1)C
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H28N8/c1-19-15-5-8-20-18(21-15)26-11-6-14(7-12-26)17-23-22-16(24(17)2)13-25-9-3-4-10-25/h5,8,14H,3-4,6-7,9-13H2,1-2H3,(H,19,20,21)
• InChIKey: PKJQCWIEDOOEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-methyl-2-{4-[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): -1.9558843
• LogD (pH = 7.4): 0.53149647
• Log P: 0.86168295
• 摩尔折射率: 107.3195 cm^3
• 极化性: 38.360264 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: 2.55
• LOG S: -2.97
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5