2-methyl-7-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 492909
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1n(ccc1)c1cnccc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-14-21-18-7-11-23(10-6-17(18)19(25)22-14)13-16-5-3-9-24(16)15-4-2-8-20-12-15/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,21,22,25)
• InChIKey: AKRHDKBDUMFUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.334198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.371469
• LogD (pH = 7.4): -0.5443865
• Log P: 0.3970621
• 摩尔折射率: 108.0158 cm^3
• 极化性: 37.592384 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.54
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3