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

• ChemBase编号: 439663
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: n1c(nc(cc1N1C[C@@H]([C@H](C1)N)C(C)C)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C16H27N5/c1-11(2)13-9-21(10-14(13)17)15-8-12(3)18-16(19-15)20-6-4-5-7-20/h8,11,13-14H,4-7,9-10,17H2,1-3H3/t13-,14+/m1/s1
• InChIKey: KTSUNYRGICMNRW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.301565
• LogD (pH = 7.4): -0.34593594
• Log P: 2.4383638
• 摩尔折射率: 88.0539 cm^3
• 极化性: 32.901684 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.73
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3