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

• ChemBase编号: 372199
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C[C@@H]([C@@H](Nc2ncccn2)C1)C1CC1)CC(N1CCOCC1)(C)C
• Canonical SMILES: CC(N1CCOCC1)(CN1C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1)C
• InChI: InChI=1S/C19H31N5O/c1-19(2,24-8-10-25-11-9-24)14-23-12-16(15-4-5-15)17(13-23)22-18-20-6-3-7-21-18/h3,6-7,15-17H,4-5,8-14H2,1-2H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: IFDSELQNAJRCME-SJORKVTESA-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]pyrimidin-2-amine
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]pyrimidin-2-amine
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.530874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0538309
• LogD (pH = 7.4): -0.8995777
• Log P: 1.4126272
• 摩尔折射率: 101.3622 cm^3
• 极化性: 38.8608 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: 1.74
• LOG S: -2.2
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6