(3S)-N,N-dimethyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]azepan-3-amine

• ChemBase编号: 501901
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: n1c(nc(cc1N1C[C@@H](N(C)C)CCCC1)C)N1CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)c1cc(C)nc(n1)N1CCCC1)C
• InChI: InChI=1S/C17H29N5/c1-14-12-16(19-17(18-14)21-9-6-7-10-21)22-11-5-4-8-15(13-22)20(2)3/h12,15H,4-11,13H2,1-3H3/t15-/m0/s1
• InChIKey: WKUMAAASLWFPHG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)azepan-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0082996
• LogD (pH = 7.4): 0.72555405
• Log P: 3.005012
• 摩尔折射率: 93.8028 cm^3
• 极化性: 34.744286 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 3.14
• LOG S: -3.09
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3