N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 734223
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CC1CN(C(C)C)CCO1
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-14(2)23-5-8-26-16(12-23)10-18(24)19-11-15-9-17(21-13-20-15)22-3-6-25-7-4-22/h9,13-14,16H,3-8,10-12H2,1-2H3,(H,19,24)
• InChIKey: QHJYGMCDMAVGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(4-isopropyl-2-morpholinyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.166124
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7951976
• LogD (pH = 7.4): -0.10105842
• Log P: 0.30298415
• 摩尔折射率: 99.9744 cm^3
• 极化性: 38.149094 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.02
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6