N-[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 849700
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]([C@@H](Nc2nc(nc(c2C)C)C)C1)C1CC1
• Canonical SMILES: Cc1nc(N[C@H]2CN(C[C@@H]2C2CC2)C(=O)C2CCOCC2)c(c(n1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-12-13(2)21-14(3)22-19(12)23-18-11-24(10-17(18)15-4-5-15)20(25)16-6-8-26-9-7-16/h15-18H,4-11H2,1-3H3,(H,21,22,23)/t17-,18+/m1/s1
• InChIKey: VPDCHKXSFFRHRI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]-2,5,6-trimethyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.251516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41408983
• LogD (pH = 7.4): 1.6470835
• Log P: 1.7559403
• 摩尔折射率: 102.8581 cm^3
• 极化性: 38.635204 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4