4,6-dimethyl-2-{4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 434786
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CCN(C(=O)C3CCN(CC3)C(C)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)22-7-5-17(6-8-22)18(25)23-9-11-24(12-10-23)19-20-15(3)13-16(4)21-19/h13-14,17H,5-12H2,1-4H3
• InChIKey: OONVUORWZKSPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-[4-(1-isopropylpiperidine-4-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine
• 别名: 2-{4-[(1-isopropyl-4-piperidinyl)carbonyl]-1-piperazinyl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 极化性: 38.42365 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0134418
• LogD (pH = 7.4): -0.4946586
• Log P: 1.4333284
• 摩尔折射率: 101.4949 cm^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.08