N-cyclopentyl-2-({[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}amino)butanamide

• ChemBase编号: 555794
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(C(=O)NC1CCCC1)CC
• Canonical SMILES: CCC(C(=O)NC1CCCC1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-16(18(24)22-14-5-3-4-6-14)19-12-15-11-17(21-13-20-15)23-7-9-25-10-8-23/h11,13-14,16,19H,2-10,12H2,1H3,(H,22,24)
• InChIKey: OPWTWWBQPVEHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}amino)butanamide
• IUPAC传统名: N-cyclopentyl-2-({[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}amino)butanamide
• 别名: N-cyclopentyl-2-({[6-(4-morpholinyl)-4-pyrimidinyl]methyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 15.000227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.030656764
• LogD (pH = 7.4): 1.3567216
• Log P: 1.5142623
• 摩尔折射率: 97.4993 cm^3
• 极化性: 37.434555 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.33
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7