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

• ChemBase编号: 592861
• 分子式: C20H32N8
• 平均质量: 384.52168
• 单一同位素质量: 384.27499306
• SMILES: n1(c(nnc1C1CCN(c2nc(N(C)C)ccn2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccc(n1)N(C)C)CN1CCCCC1
• InChI: InChI=1S/C20H32N8/c1-25(2)17-7-10-21-20(22-17)28-13-8-16(9-14-28)19-24-23-18(26(19)3)15-27-11-5-4-6-12-27/h7,10,16H,4-6,8-9,11-15H2,1-3H3
• InChIKey: JTOHRZLVVPGICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,N-dimethyl-2-{4-[4-methyl-5-(piperidin-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): -0.7174204
• LogD (pH = 7.4): 1.6730677
• Log P: 1.9415174
• 摩尔折射率: 116.1553 cm^3
• 极化性: 42.037315 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: 3.15
• LOG S: -3.69
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5