N-methyl-6-(morpholin-4-yl)-N-(quinolin-8-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 742545
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(cc(ncn1)N(Cc1c2ncccc2ccc1)C)N1CCOCC1
• Canonical SMILES: CN(c1ncnc(c1)N1CCOCC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C19H21N5O/c1-23(13-16-5-2-4-15-6-3-7-20-19(15)16)17-12-18(22-14-21-17)24-8-10-25-11-9-24/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: APPCUOHDJRWIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(morpholin-4-yl)-N-(quinolin-8-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-6-(morpholin-4-yl)-N-(quinolin-8-ylmethyl)pyrimidin-4-amine
• 别名: N-methyl-6-morpholin-4-yl-N-(quinolin-8-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8199384
• LogD (pH = 7.4): 3.0106192
• Log P: 3.1183655
• 摩尔折射率: 99.8149 cm^3
• 极化性: 38.03389 Å^3
• 极化表面积: 54.38 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4