2-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-methylazepane

• ChemBase编号: 331700
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(N2CCN(C(=O)C3N(C)CCCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C18H29N5O/c1-14-13-15(2)20-18(19-14)23-11-9-22(10-12-23)17(24)16-7-5-4-6-8-21(16)3/h13,16H,4-12H2,1-3H3
• InChIKey: RXNNPPKREOLTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-methylazepane
• IUPAC传统名: 2-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-methylazepane
• 别名: 2-{[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]carbonyl}-1-methylazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3496841
• LogD (pH = 7.4): 0.5227822
• Log P: 1.5717092
• 摩尔折射率: 96.5185 cm^3
• 极化性: 36.58335 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.78
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2