6-{[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 850374
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C[C@@H]([C@H](C1)Nc1nc(C(=O)N(C)C)cnc1)C1CC1)C1CCOCC1
• Canonical SMILES: CN(C(=O)c1cncc(n1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)C
• InChI: InChI=1S/C19H29N5O2/c1-23(2)19(25)16-9-20-10-18(21-16)22-17-12-24(11-15(17)13-3-4-13)14-5-7-26-8-6-14/h9-10,13-15,17H,3-8,11-12H2,1-2H3,(H,21,22)/t15-,17+/m1/s1
• InChIKey: VTBOGEXCMGFJFO-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]amino}-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.597404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.442142
• LogD (pH = 7.4): -2.2293172
• Log P: -0.035802726
• 摩尔折射率: 101.5763 cm^3
• 极化性: 38.34953 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5