N,N,4-trimethyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 683160
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H22N6O/c1-13-15(12-19-17(20-13)21(2)3)16(24)23-10-8-22(9-11-23)14-4-6-18-7-5-14/h4-7,12H,8-11H2,1-3H3
• InChIKey: RSXUMGPWBNKPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[4-(4-pyridinyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19740427
• LogD (pH = 7.4): -0.048138127
• Log P: 0.78649527
• 摩尔折射率: 94.9519 cm^3
• 极化性: 34.44464 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.01
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3