6-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]pyrimidin-4-amine

• ChemBase编号: 339928
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]([C@H](C1)Nc1cc(C2CC2)ncn1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)Nc1ncnc(c1)C1CC1)C1CCOCC1
• InChI: InChI=1S/C20H28N4O2/c25-20(15-5-7-26-8-6-15)24-10-16(13-1-2-13)18(11-24)23-19-9-17(14-3-4-14)21-12-22-19/h9,12-16,18H,1-8,10-11H2,(H,21,22,23)/t16-,18+/m1/s1
• InChIKey: NFQXBNCOJZPHJL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.71966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0297893
• LogD (pH = 7.4): 1.3829569
• Log P: 1.3900695
• 摩尔折射率: 100.5917 cm^3
• 极化性: 38.061985 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.46
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5