4-cyclobutyl-6-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 637952
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nc(NCC(c2cccnc2)N2CCOCC2)nc(c1)C1CCC1
• InChI: InChI=1S/C20H27N5O/c1-15-12-18(16-4-2-5-16)24-20(23-15)22-14-19(17-6-3-7-21-13-17)25-8-10-26-11-9-25/h3,6-7,12-13,16,19H,2,4-5,8-11,14H2,1H3,(H,22,23,24)
• InChIKey: RPIYUDVBYDKIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.197701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4791987
• LogD (pH = 7.4): 2.0404642
• Log P: 2.0551167
• 摩尔折射率: 103.2648 cm^3
• 极化性: 39.23089 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.12
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6