(1R,3R)-N1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine

• ChemBase编号: 689263
• 分子式: C13H22N4
• 平均质量: 234.34058
• 单一同位素质量: 234.18444672
• SMILES: c1(nc(nc(c1)C(C)C)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C13H22N4/c1-8(2)12-7-13(16-9(3)15-12)17-11-5-4-10(14)6-11/h7-8,10-11H,4-6,14H2,1-3H3,(H,15,16,17)/t10-,11-/m1/s1
• InChIKey: PNZLFDHBUJSPBT-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R)-N1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine
• IUPAC传统名: (1R,3R)-N1-(6-isopropyl-2-methylpyrimidin-4-yl)cyclopentane-1,3-diamine
• 别名: (1R*,3R*)-N-(6-isopropyl-2-methylpyrimidin-4-yl)cyclopentane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 19.773834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.546457
• LogD (pH = 7.4): -0.7469665
• Log P: 1.8946304
• 摩尔折射率: 71.3435 cm^3
• 极化性: 26.890324 Å^3
• 极化表面积: 63.83 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: 2
• Log P: 1.86
• LOG S: -1.49
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3