2-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-4-methyl-6-(propan-2-yl)quinazoline

• ChemBase编号: 321039
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CC(N(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1C)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C24H35N5O/c1-16(2)20-6-7-22-21(14-20)18(4)25-24(26-22)28-10-8-19(9-11-28)23(30)29-13-12-27(5)17(3)15-29/h6-7,14,16-17,19H,8-13,15H2,1-5H3
• InChIKey: VBNREJUBYHGEHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8028545
• LogD (pH = 7.4): 3.3484755
• Log P: 3.5654864
• 摩尔折射率: 122.4238 cm^3
• 极化性: 47.787094 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2