2-cyclopropyl-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 611729
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CCC(=O)NC)CCC)c1cnc(nc1)C1CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)C1CC1)CCC(=O)NC
• InChI: InChI=1S/C19H29N5O2/c1-3-4-14-11-24(8-7-17(25)20-2)12-16(14)23-19(26)15-9-21-18(22-10-15)13-5-6-13/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,20,25)(H,23,26)/t14-,16-/m0/s1
• InChIKey: DPOSJCDCKPHUTC-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{(3R*,4S*)-1-[3-(methylamino)-3-oxopropyl]-4-propyl-3-pyrrolidinyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.254167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.335871
• LogD (pH = 7.4): -0.58744323
• Log P: 0.72492206
• 摩尔折射率: 100.428 cm^3
• 极化性: 38.37537 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8