N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 382495
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NCC2c3c(CCO2)cccc3)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C25H30N4O3S/c1-17-21-8-7-20(33(2,30)31)15-23(21)28-25(27-17)29-12-9-19(10-13-29)26-16-24-22-6-4-3-5-18(22)11-14-32-24/h3-8,15,19,24,26H,9-14,16H2,1-2H3
• InChIKey: PUNOMXBDOOEOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5590044
• LogD (pH = 7.4): 0.58351266
• Log P: 2.6044824
• 摩尔折射率: 130.5625 cm^3
• 极化性: 51.779182 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.23
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4