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

• ChemBase编号: 533286
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(cc(nc1N)N1CCOCC1)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cc(nc(n1)N)N1CCOCC1)CC1CC1
• InChI: InChI=1S/C18H29N5O2/c19-17-20-15(22-6-8-25-9-7-22)10-16(21-17)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: QNAMYRWZDLWODV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065226
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.85587704
• LogD (pH = 7.4): 2.0105443
• Log P: 2.111097
• 摩尔折射率: 100.6622 cm^3
• 极化性: 36.88037 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: 1.51
• LOG S: -3.02
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5