{1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 656960
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(N2CC(CC3CC3)(CO)CCC2)cc(n1)N)N1CCOCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cc(N)nc(n1)N1CCOCC1)CC1CC1
• InChI: InChI=1S/C18H29N5O2/c19-15-10-16(21-17(20-15)22-6-8-25-9-7-22)23-5-1-4-18(12-23,13-24)11-14-2-3-14/h10,14,24H,1-9,11-13H2,(H2,19,20,21)
• InChIKey: UOJDMQTYIQZIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• 别名: [1-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070041
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.91875607
• LogD (pH = 7.4): 2.0259414
• Log P: 2.111097
• 摩尔折射率: 100.6622 cm^3
• 极化性: 36.88054 Å^3
• 极化表面积: 87.74 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: 2.29
• LOG S: -3.69
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5