4-methyl-2-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-6-(propan-2-yl)quinazoline

• ChemBase编号: 318788
• 分子式: C29H38N6O
• 平均质量: 486.65162
• 单一同位素质量: 486.31070987
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCN(Cc3ncccc3C)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C29H38N6O/c1-20(2)24-7-8-26-25(18-24)22(4)31-29(32-26)35-12-9-23(10-13-35)28(36)34-16-14-33(15-17-34)19-27-21(3)6-5-11-30-27/h5-8,11,18,20,23H,9-10,12-17,19H2,1-4H3
• InChIKey: RROSBINLLIYPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-6-(propan-2-yl)quinazoline
• IUPAC传统名: 6-isopropyl-4-methyl-2-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)quinazoline
• 别名: 6-isopropyl-4-methyl-2-[4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1-piperidinyl]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6762543
• LogD (pH = 7.4): 4.237268
• Log P: 4.2506056
• 摩尔折射率: 144.9797 cm^3
• 极化性: 56.40822 Å^3
• 极化表面积: 65.46 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: 4.2
• LOG S: -5.74
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4