1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-[2-(morpholin-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 691007
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(CC1)NCCN1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)NCCN1CCOCC1
• InChI: InChI=1S/C19H33N5O/c1-15(2)18-14-19(22-16(3)21-18)24-7-4-17(5-8-24)20-6-9-23-10-12-25-13-11-23/h14-15,17,20H,4-13H2,1-3H3
• InChIKey: OLLNCGXEJVZELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-[2-(morpholin-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-[2-(morpholin-4-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4385118
• LogD (pH = 7.4): -0.4993016
• Log P: 2.1043446
• 摩尔折射率: 103.1317 cm^3
• 极化性: 39.429214 Å^3
• 极化表面积: 53.52 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: 1.24
• LOG S: -1.78
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6