1-[(3S,4R)-3-cyclopropyl-4-{[6-(methoxymethyl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 769480
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)C=C(C)C)C[C@@H]([C@H](C1)Nc1ncnc(c1)COC)C1CC1
• Canonical SMILES: COCc1ncnc(c1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C=C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)6-18(23)22-8-15(13-4-5-13)16(9-22)21-17-7-14(10-24-3)19-11-20-17/h6-7,11,13,15-16H,4-5,8-10H2,1-3H3,(H,19,20,21)/t15-,16+/m1/s1
• InChIKey: VAADAXXDNXYIDX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-{[6-(methoxymethyl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-{[6-(methoxymethyl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]-6-(methoxymethyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.295946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3863791
• LogD (pH = 7.4): 1.4012423
• Log P: 1.4014351
• 摩尔折射率: 95.4984 cm^3
• 极化性: 35.660885 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6