(1S,3R)-3-amino-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 751807
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)[C@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C13H21N5O/c1-15-13-16-6-9(7-17-13)8-18(2)12(19)10-3-4-11(14)5-10/h6-7,10-11H,3-5,8,14H2,1-2H3,(H,15,16,17)/t10-,11+/m0/s1
• InChIKey: SLJSILUTCXQGLX-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4812467
• LogD (pH = 7.4): -3.0753305
• Log P: -0.45507607
• 摩尔折射率: 75.6042 cm^3
• 极化性: 28.263784 Å^3
• 极化表面积: 84.14 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: -1.17
• LOG S: -1.43
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4