3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 726590
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCC3OCCC3)CC2)cn1)N
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H29N5O2/c19-18-21-10-15(11-22-18)13-23-7-5-14(6-8-23)3-4-17(24)20-12-16-2-1-9-25-16/h10-11,14,16H,1-9,12-13H2,(H,20,24)(H2,19,21,22)
• InChIKey: QYIAJRKFKMUJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(2-amino-5-pyrimidinyl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.590797
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2617645
• LogD (pH = 7.4): -0.4876178
• Log P: 0.38259557
• 摩尔折射率: 98.443 cm^3
• 极化性: 37.439323 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.21
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7