N-(6-methylpyridin-3-yl)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazine-2-carboxamide

• ChemBase编号: 399393
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C1(C(=O)Nc2cnc(cc2)C)NCCN(C1)Cc1nc(ncc1)C(C)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1NCCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H26N6O/c1-13(2)18-21-7-6-16(23-18)11-25-9-8-20-17(12-25)19(26)24-15-5-4-14(3)22-10-15/h4-7,10,13,17,20H,8-9,11-12H2,1-3H3,(H,24,26)
• InChIKey: QQSQSQNIMCGEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazine-2-carboxamide
• IUPAC传统名: 4-[(2-isopropylpyrimidin-4-yl)methyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 4-[(2-isopropyl-4-pyrimidinyl)methyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.31068
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6226258
• LogD (pH = 7.4): 1.0830048
• Log P: 1.4068402
• 摩尔折射率: 101.8658 cm^3
• 极化性: 39.015022 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: 0.13
• LOG S: -3.21
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5