(1R,3R)-N1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine

• ChemBase编号: 662501
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(cc(n1)CC)N[C@H]1C[C@H](N)CC1)N1CCOCC1
• Canonical SMILES: CCc1cc(N[C@@H]2CC[C@H](C2)N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C15H25N5O/c1-2-12-10-14(17-13-4-3-11(16)9-13)19-15(18-12)20-5-7-21-8-6-20/h10-11,13H,2-9,16H2,1H3,(H,17,18,19)/t11-,13-/m1/s1
• InChIKey: ZVQAGYCBNVYUEA-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R)-N1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine
• IUPAC传统名: (1R,3R)-N1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine
• 别名: (1R*,3R*)-N-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)cyclopentane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 19.884804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3969202
• LogD (pH = 7.4): -1.560513
• Log P: 1.3055141
• 摩尔折射率: 85.5937 cm^3
• 极化性: 31.758064 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.1
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4