6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 578315
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c1(nc(N2C[C@H]([C@@H](C2)N(C)C)C(C)C)cc(n1)N)N1CCOCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H30N6O/c1-12(2)13-10-23(11-14(13)21(3)4)16-9-15(18)19-17(20-16)22-5-7-24-8-6-22/h9,12-14H,5-8,10-11H2,1-4H3,(H2,18,19,20)/t13-,14+/m0/s1
• InChIKey: ZMPUHOMWMNQWTL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]-2-(4-morpholinyl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0459507
• LogD (pH = 7.4): 0.25302342
• Log P: 2.2638555
• 摩尔折射率: 100.0791 cm^3
• 极化性: 36.655342 Å^3
• 极化表面积: 70.75 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: 1
• Log P: 2.02
• LOG S: -2.36
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4