4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 845586
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c(N2C[C@@H]([C@H](C2)N)CCC)cc(nc1N)N1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc(N)nc(c1)N1CCOCC1
• InChI: InChI=1S/C15H26N6O/c1-2-3-11-9-21(10-12(11)16)14-8-13(18-15(17)19-14)20-4-6-22-7-5-20/h8,11-12H,2-7,9-10,16H2,1H3,(H2,17,18,19)/t11-,12-/m0/s1
• InChIKey: IQIYZABOKUPKKM-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]-6-(4-morpholinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.020943
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4216018
• LogD (pH = 7.4): -0.8134997
• Log P: 1.6057768
• 摩尔折射率: 90.0622 cm^3
• 极化性: 32.97874 Å^3
• 极化表面积: 93.53 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: 0.88
• LOG S: -1.18
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4