4-methyl-6-(propan-2-yl)-2-{4-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase编号: 495601
• 分子式: C26H33N7O
• 平均质量: 459.58652
• 单一同位素质量: 459.27465871
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCN(c3nccnc3)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C26H33N7O/c1-18(2)21-4-5-23-22(16-21)19(3)29-26(30-23)33-10-6-20(7-11-33)25(34)32-14-12-31(13-15-32)24-17-27-8-9-28-24/h4-5,8-9,16-18,20H,6-7,10-15H2,1-3H3
• InChIKey: QCSSXAFOIXSLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(propan-2-yl)-2-{4-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 6-isopropyl-4-methyl-2-{4-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}quinazoline
• 别名: 6-isopropyl-4-methyl-2-(4-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-1-piperidinyl)quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1480205
• LogD (pH = 7.4): 3.198461
• Log P: 3.1991444
• 摩尔折射率: 134.5032 cm^3
• 极化性: 51.501972 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -6.23
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3