3-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 324458
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H30N6O2/c1-14(2)22-9-11-23(12-10-22)17(26)4-7-20-18-19-6-3-16(21-18)24-8-5-15(25)13-24/h3,6,14-15,25H,4-5,7-13H2,1-2H3,(H,19,20,21)
• InChIKey: AIMGKJXOBGJFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}-1-(4-isopropylpiperazin-1-yl)propan-1-one
• 别名: 1-(2-{[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.771157
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1984587
• LogD (pH = 7.4): -0.44833696
• Log P: 0.13780896
• 摩尔折射率: 104.0802 cm^3
• 极化性: 38.51681 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.28
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6