N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 314744
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(NC[C@@H]2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-17-22-10-9-20(30-2)15-23(22)28-25(27-17)29-13-11-19(12-14-29)26-16-21-8-7-18-5-3-4-6-24(18)31-21/h3-6,9-10,15,19,21,26H,7-8,11-14,16H2,1-2H3/t21-/m1/s1
• InChIKey: JFEZIGUTIICEFR-OAQYLSRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63217235
• LogD (pH = 7.4): 1.7041583
• Log P: 4.0176234
• 摩尔折射率: 122.5192 cm^3
• 极化性: 48.32051 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 4.75
• LOG S: -5.99
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4