N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 663275
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c26-20(16-3-5-18(6-4-16)24-7-1-2-8-24)21-14-17-13-19(23-15-22-17)25-9-11-27-12-10-25/h3-6,13,15H,1-2,7-12,14H2,(H,21,26)
• InChIKey: AUSHINZHOIUJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-(pyrrolidin-1-yl)benzamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4-(1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.50382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8970417
• LogD (pH = 7.4): 1.9274416
• Log P: 1.927839
• 摩尔折射率: 106.574 cm^3
• 极化性: 39.05589 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.6
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5