N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-cyclopropylpyrrolidin-3-yl]-6-methylpyrimidin-4-amine

• ChemBase编号: 358431
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: N1(C(=O)C2(CC2)N)C[C@@H]([C@H](C1)Nc1ncnc(c1)C)C1CC1
• Canonical SMILES: O=C(C1(N)CC1)N1C[C@@H]([C@H](C1)C1CC1)Nc1ncnc(c1)C
• InChI: InChI=1S/C16H23N5O/c1-10-6-14(19-9-18-10)20-13-8-21(7-12(13)11-2-3-11)15(22)16(17)4-5-16/h6,9,11-13H,2-5,7-8,17H2,1H3,(H,18,19,20)/t12-,13+/m1/s1
• InChIKey: JCRZZAYBWVEEKX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-cyclopropylpyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-cyclopropylpyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• 别名: N-{(3R*,4S*)-1-[(1-aminocyclopropyl)carbonyl]-4-cyclopropyl-3-pyrrolidinyl}-6-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.803684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2568867
• LogD (pH = 7.4): -0.9799775
• Log P: -0.04115073
• 摩尔折射率: 85.0525 cm^3
• 极化性: 32.254383 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 0.3
• LOG S: -2.96
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4