N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 464489
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(c2nc(ncc2)N)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1ccnc(n1)N
• InChI: InChI=1S/C19H23N5O/c1-12-2-4-13(5-3-12)15-10-24(17-8-9-21-19(20)23-17)11-16(15)22-18(25)14-6-7-14/h2-5,8-9,14-16H,6-7,10-11H2,1H3,(H,22,25)(H2,20,21,23)/t15-,16+/m0/s1
• InChIKey: NFFOCHREIMZQPT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(2-amino-4-pyrimidinyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.264719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1676393
• LogD (pH = 7.4): 2.238048
• Log P: 2.4785068
• 摩尔折射率: 99.0228 cm^3
• 极化性: 36.6555 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.04
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4