N-methyl-5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 561436
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(nc2)NC)CC1)Cc1ncccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-21-20-24-12-16(13-25-20)19(28)26-9-5-15(6-10-26)18-23-8-11-27(18)14-17-4-2-3-7-22-17/h2-4,7-8,11-13,15H,5-6,9-10,14H2,1H3,(H,21,24,25)
• InChIKey: IRINKFQMBZLPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-methyl-5-({4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.819016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16870987
• LogD (pH = 7.4): 0.55663514
• Log P: 0.58553755
• 摩尔折射率: 107.7558 cm^3
• 极化性: 39.71473 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -1.14
• LOG S: -0.99
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5