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

• ChemBase编号: 664130
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2CCN(CC2)CCc2ccccc2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-16-18(15-21-20(22-16)23(2)3)19(26)25-13-11-24(12-14-25)10-9-17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3
• InChIKey: MNYSMJHDLZQXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55359066
• LogD (pH = 7.4): 1.9610659
• Log P: 2.1261818
• 摩尔折射率: 105.9779 cm^3
• 极化性: 39.32469 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5