(1-{[(7-methoxy-4-methylquinazolin-2-yl)(methyl)amino]methyl}cyclopentyl)methanol

• ChemBase编号: 548754
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(c1nc2cc(OC)ccc2c(n1)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-15-7-6-14(23-3)10-16(15)20-17(19-13)21(2)11-18(12-22)8-4-5-9-18/h6-7,10,22H,4-5,8-9,11-12H2,1-3H3
• InChIKey: IFFWSHWGQYXBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(7-methoxy-4-methylquinazolin-2-yl)(methyl)amino]methyl}cyclopentyl)methanol
• IUPAC传统名: (1-{[(7-methoxy-4-methylquinazolin-2-yl)(methyl)amino]methyl}cyclopentyl)methanol
• 别名: (1-{[(7-methoxy-4-methylquinazolin-2-yl)(methyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7591217
• LogD (pH = 7.4): 2.9494588
• Log P: 2.9525356
• 摩尔折射率: 91.5466 cm^3
• 极化性: 36.089775 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.93
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5