N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 403280
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)C2(CC2)N)C[C@@H]([C@H](C1)Nc1cc(ncn1)C(C)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1Nc1ncnc(c1)C(C)C)C(=O)C1(N)CC1)C
• InChI: InChI=1S/C18H29N5O/c1-11(2)13-8-23(17(24)18(19)5-6-18)9-15(13)22-16-7-14(12(3)4)20-10-21-16/h7,10-13,15H,5-6,8-9,19H2,1-4H3,(H,20,21,22)/t13-,15+/m1/s1
• InChIKey: PPHLXLCHULMKND-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-1-(1-aminocyclopropanecarbonyl)-4-isopropylpyrrolidin-3-yl]-6-isopropylpyrimidin-4-amine
• 别名: N-{(3R*,4S*)-1-[(1-aminocyclopropyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-6-isopropyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.736746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3196838
• LogD (pH = 7.4): 0.7372225
• Log P: 1.6660973
• 摩尔折射率: 96.0561 cm^3
• 极化性: 36.655926 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5