5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 315760
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H21N5O/c19-16-11-23(10-15(16)12-6-7-12)17(24)13-8-20-18(21-9-13)22-14-4-2-1-3-5-14/h1-5,8-9,12,15-16H,6-7,10-11,19H2,(H,20,21,22)/t15-,16+/m1/s1
• InChIKey: OWMBIQCHFWIYBJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-N-phenylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.81136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6141357
• LogD (pH = 7.4): -0.6096302
• Log P: 1.3648431
• 摩尔折射率: 92.3065 cm^3
• 极化性: 35.0663 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: 0.22
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4