[3-(cyclopropylmethyl)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methanol

• ChemBase编号: 834011
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(N2CC(CC3CC3)(CO)CCC2)cc(nc1NC)C
• Canonical SMILES: OCC1(CCCN(C1)c1cc(C)nc(n1)NC)CC1CC1
• InChI: InChI=1S/C16H26N4O/c1-12-8-14(19-15(17-2)18-12)20-7-3-6-16(10-20,11-21)9-13-4-5-13/h8,13,21H,3-7,9-11H2,1-2H3,(H,17,18,19)
• InChIKey: KLIAONDPBQMHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2552688
• LogD (pH = 7.4): 1.4742105
• Log P: 2.0601704
• 摩尔折射率: 86.9305 cm^3
• 极化性: 31.997683 Å^3
• 极化表面积: 61.28 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: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.65
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5