(2R,6S)-4-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 454751
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n12c(cc(nc1ccn2)COC)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: COCc1cc(N2CCC(CC2)N2C[C@H](C)O[C@@H](C2)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H29N5O2/c1-14-11-23(12-15(2)26-14)17-5-8-22(9-6-17)19-10-16(13-25-3)21-18-4-7-20-24(18)19/h4,7,10,14-15,17H,5-6,8-9,11-13H2,1-3H3/t14-,15+
• InChIKey: XKKIYDLXWBNYNP-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: 7-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.110438
• LogD (pH = 7.4): 0.66157097
• Log P: 1.4490118
• 摩尔折射率: 111.8636 cm^3
• 极化性: 38.918343 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.68
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4