2-methyl-7-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 834957
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c3c(nc4c1CCC4)onc3C)CC2
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C19H19N5O3/c1-9-15-16(11-4-3-5-13(11)22-18(15)27-23-9)19(26)24-7-6-12-14(8-24)20-10(2)21-17(12)25/h3-8H2,1-2H3,(H,20,21,25)
• InChIKey: CNTDNFGDTAXSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09598119
• LogD (pH = 7.4): -0.101650454
• Log P: -0.09590372
• 摩尔折射率: 98.6208 cm^3
• 极化性: 36.547276 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.4
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 1