4-methyl-2-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 633855
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc(c(C(=O)NCc2nn3c(c2)CNCCC3)cn1)C)N1CCCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H27N7O/c1-14-17(13-22-19(23-14)25-7-3-2-4-8-25)18(27)21-11-15-10-16-12-20-6-5-9-26(16)24-15/h10,13,20H,2-9,11-12H2,1H3,(H,21,27)
• InChIKey: IDDMTRSXGRBREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidine-5-carboxamide
• 别名: 4-methyl-2-piperidin-1-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.894997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.393198
• LogD (pH = 7.4): -0.7638644
• Log P: 0.4932078
• 摩尔折射率: 116.8212 cm^3
• 极化性: 39.098373 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4