N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 754041
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C14H22N4O2S/c1-11-15-6-13(7-16-11)10-18-5-4-12(9-18)8-17-21(19,20)14-2-3-14/h6-7,12,14,17H,2-5,8-10H2,1H3
• InChIKey: JVTNPNVCWVTLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• IUPAC传统名: N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• 别名: N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.231163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8779224
• LogD (pH = 7.4): -0.3196513
• Log P: -0.05573865
• 摩尔折射率: 81.893 cm^3
• 极化性: 32.281803 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -0.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5