N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-6-methylpyrimidin-4-amine

• ChemBase编号: 354937
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C[C@@H]([C@@H](Nc2ncnc(c2)C)C1)C1CC1)CC(N1CCOCC1)(C)C
• Canonical SMILES: Cc1ncnc(c1)N[C@H]1CN(C[C@@H]1C1CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H33N5O/c1-15-10-19(22-14-21-15)23-18-12-24(11-17(18)16-4-5-16)13-20(2,3)25-6-8-26-9-7-25/h10,14,16-18H,4-9,11-13H2,1-3H3,(H,21,22,23)/t17-,18+/m1/s1
• InChIKey: WVFCLSZUTYDVNP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-6-methylpyrimidin-4-amine
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}-6-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.837154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4214594
• LogD (pH = 7.4): -0.9395668
• Log P: 1.4596689
• 摩尔折射率: 106.3212 cm^3
• 极化性: 40.620243 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.73
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6