1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-4-yl)piperidin-4-amine

• ChemBase编号: 382640
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(N(C2CCOCC2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)N(C1CCOCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15-19-5-4-18(26-3)14-20(19)23-21(22-15)25-10-6-16(7-11-25)24(2)17-8-12-27-13-9-17/h4-5,14,16-17H,6-13H2,1-3H3
• InChIKey: HSIWNKQPANPBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-4-yl)piperidin-4-amine
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-4-yl)piperidin-4-amine
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.494888
• LogD (pH = 7.4): -0.733194
• Log P: 2.1735835
• 摩尔折射率: 108.1564 cm^3
• 极化性: 42.48749 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.93
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3