N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 457847
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H25N7O/c1-18-17-20-9-13(10-21-17)12-23(2)16(25)5-4-14-8-15-11-19-6-3-7-24(15)22-14/h8-10,19H,3-7,11-12H2,1-2H3,(H,18,20,21)
• InChIKey: MFPCQNBUDJWNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5804358
• LogD (pH = 7.4): -1.9573709
• Log P: -0.68294007
• 摩尔折射率: 109.5004 cm^3
• 极化性: 36.43034 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.93
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6