N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 477163
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC1CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N[C@H]1CN(C[C@@H]1C1CC1)CC1CCC1
• InChI: InChI=1S/C18H26N4O2/c1-11-19-7-14(17(23)20-11)18(24)21-16-10-22(8-12-3-2-4-12)9-15(16)13-5-6-13/h7,12-13,15-16H,2-6,8-10H2,1H3,(H,21,24)(H,19,20,23)/t15-,16+/m1/s1
• InChIKey: YCTBJOFEHRIMCP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-2-methyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.933838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9760354
• LogD (pH = 7.4): -1.786324
• Log P: -0.5303167
• 摩尔折射率: 91.0354 cm^3
• 极化性: 35.408833 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.1
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5