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

• ChemBase编号: 413946
• 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)c1ncccc1
• Canonical SMILES: Cc1nc(NCC(c2ccccn2)N2CCOCC2)nc(c1)C1CCC1
• InChI: InChI=1S/C20H27N5O/c1-15-13-18(16-5-4-6-16)24-20(23-15)22-14-19(17-7-2-3-8-21-17)25-9-11-26-12-10-25/h2-3,7-8,13,16,19H,4-6,9-12,14H2,1H3,(H,22,23,24)
• InChIKey: OLILRLMJSLHOAA-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-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.132187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0963411
• LogD (pH = 7.4): 2.2858298
• Log P: 2.2887778
• 摩尔折射率: 102.8177 cm^3
• 极化性: 39.231834 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