N-cyclopropyl-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazine-2-carboxamide

• ChemBase编号: 776375
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C15H23N5O2/c1-22-10-14-17-6-11(7-18-14)8-20-5-4-16-13(9-20)15(21)19-12-2-3-12/h6-7,12-13,16H,2-5,8-10H2,1H3,(H,19,21)
• InChIKey: NPPFOXZTWLAFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.731501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0592175
• LogD (pH = 7.4): -1.3248628
• Log P: -0.74513096
• 摩尔折射率: 82.8582 cm^3
• 极化性: 32.30372 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.28
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6