N-(pyridin-3-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine-2-carboxamide

• ChemBase编号: 646525
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)NCc2cnccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1ncnc2c1cc[nH]2)NCc1cccnc1
• InChI: InChI=1S/C17H19N7O/c25-17(21-9-12-2-1-4-18-8-12)14-10-24(7-6-19-14)16-13-3-5-20-15(13)22-11-23-16/h1-5,8,11,14,19H,6-7,9-10H2,(H,21,25)(H,20,22,23)
• InChIKey: NBLMBKVCMUJWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine-2-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine-2-carboxamide
• 别名: N-(3-pyridinylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.539411
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8856947
• LogD (pH = 7.4): 0.03063513
• Log P: 0.29600626
• 摩尔折射率: 94.2634 cm^3
• 极化性: 35.97171 Å^3
• 极化表面积: 98.83 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: 3
• Log P: -1.01
• LOG S: -0.81
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 4