4-ethyl-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 537354
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(C1CN(C(C)C)CCC1)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C19H31N5O/c1-4-17-12-18(21-14-20-17)22-8-10-23(11-9-22)19(25)16-6-5-7-24(13-16)15(2)3/h12,14-16H,4-11,13H2,1-3H3
• InChIKey: CENBYNYPWWGVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-ethyl-6-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7781962
• LogD (pH = 7.4): -0.10608165
• Log P: 2.074073
• 摩尔折射率: 101.7438 cm^3
• 极化性: 38.496468 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4