2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 708009
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(CC(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C22H29N5O/c1-15-20(16(2)25-22(23)24-15)14-21(28)27-11-9-26(10-12-27)19-8-7-17-5-3-4-6-18(17)13-19/h3-6,19H,7-14H2,1-2H3,(H2,23,24,25)
• InChIKey: VMSBESRXYBLLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60654986
• LogD (pH = 7.4): 1.2816927
• Log P: 1.8449718
• 摩尔折射率: 112.4734 cm^3
• 极化性: 42.33499 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.38
• LOG S: -4.0
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3