5-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 753130
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)NCCC)N(C)C)C(C)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H31N5/c1-6-7-18-17-19-8-14(9-20-17)10-22-11-15(13(2)3)16(12-22)21(4)5/h8-9,13,15-16H,6-7,10-12H2,1-5H3,(H,18,19,20)/t15-,16+/m0/s1
• InChIKey: YPZYTRIGUZEKAT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4155427
• LogD (pH = 7.4): -0.15369448
• Log P: 2.1997845
• 摩尔折射率: 94.8291 cm^3
• 极化性: 35.949043 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.03
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7