N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 493132
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N[C@@H]1[C@H](NC2CCN(CC2)CC)CC1)C)O
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H33N5O2/c1-4-25-11-9-15(10-12-25)23-17-6-7-18(17)24-19(26)8-5-16-13(2)21-20(27)22-14(16)3/h15,17-18,23H,4-12H2,1-3H3,(H,24,26)(H,21,22,27)/t17-,18+/m1/s1
• InChIKey: NNRHNBOWTFMISJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.362277
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4768295
• LogD (pH = 7.4): -2.086112
• Log P: 0.73128915
• 摩尔折射率: 106.2652 cm^3
• 极化性: 41.267506 Å^3
• 极化表面积: 90.38 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: 6
• 质子供体: 3
• Log P: -1.21
• LOG S: -2.21
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 7