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

• ChemBase编号: 682412
• 分子式: C29H44N6O
• 平均质量: 492.69926
• 单一同位素质量: 492.35766006
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCC(N3CCN(CC3)CC)CC2)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C29H44N6O/c1-5-32-16-18-33(19-17-32)25-10-14-34(15-11-25)28(36)23-8-12-35(13-9-23)29-30-22(4)26-20-24(21(2)3)6-7-27(26)31-29/h6-7,20-21,23,25H,5,8-19H2,1-4H3
• InChIKey: GWEFBLBVZCNJIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41645125
• LogD (pH = 7.4): 2.1567187
• Log P: 3.5325255
• 摩尔折射率: 148.2047 cm^3
• 极化性: 57.80026 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.49
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3