N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 700182
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(nc(nc2)C)C)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H29N5O3/c1-4-20-19(26)17-9-14(11-24(17)15-5-7-27-8-6-15)23-18(25)16-10-21-13(3)22-12(16)2/h10,14-15,17H,4-9,11H2,1-3H3,(H,20,26)(H,23,25)/t14-,17-/m0/s1
• InChIKey: LYHLVVOWQTYQHP-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.678054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.723448
• LogD (pH = 7.4): -1.1454268
• Log P: -0.86360306
• 摩尔折射率: 102.2719 cm^3
• 极化性: 39.018402 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.4
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5