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

• ChemBase编号: 760788
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cnc(nc1)c1ccccn1)NC1CC1
• InChI: InChI=1S/C18H22N6O/c25-18(23-14-4-5-14)16-12-24(8-7-20-16)11-13-9-21-17(22-10-13)15-3-1-2-6-19-15/h1-3,6,9-10,14,16,20H,4-5,7-8,11-12H2,(H,23,25)
• InChIKey: XSVHFBZBWXOLLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.155165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9512163
• LogD (pH = 7.4): -0.19419529
• Log P: 0.4811244
• 摩尔折射率: 104.6626 cm^3
• 极化性: 37.301216 Å^3
• 极化表面积: 83.04 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: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.76
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5