6-{methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 419329
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N(Cc1c(n[nH]c1)C)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)Cc1c[nH]nc1C
• InChI: InChI=1S/C18H19N5O2/c1-11-13(8-19-22-11)9-23(2)18-20-15-10-25-16-6-4-3-5-12(16)7-14(15)17(24)21-18/h3-6,8H,7,9-10H2,1-2H3,(H,19,22)(H,20,21,24)
• InChIKey: JPSZVSHDUXITPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-{methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-{methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.975397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3762504
• LogD (pH = 7.4): 1.3936331
• Log P: 1.4041415
• 摩尔折射率: 95.7271 cm^3
• 极化性: 35.282436 Å^3

Provided by Chembridge

• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.33