N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide

• ChemBase编号: 340769
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: N1(c2nc(ccn2)N)C[C@@H]([C@@H](NC(=O)C2(CCNCC2)C)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(C)CCNCC1)c1nccc(n1)N)C
• InChI: InChI=1S/C18H30N6O/c1-12(2)13-10-24(17-21-7-4-15(19)23-17)11-14(13)22-16(25)18(3)5-8-20-9-6-18/h4,7,12-14,20H,5-6,8-11H2,1-3H3,(H,22,25)(H2,19,21,23)/t13-,14+/m1/s1
• InChIKey: RCQMNZUZHRCVKI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-isopropylpyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(4-amino-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-4-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3927965
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.039517
• LogD (pH = 7.4): -1.3596048
• Log P: 1.4426651
• 摩尔折射率: 100.5696 cm^3
• 极化性: 37.878887 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4