2-amino-7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 641464
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(nc3c(c1)CCC3)OC)CC2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H19N5O3/c1-25-15-11(7-9-3-2-4-12(9)19-15)16(24)22-6-5-10-13(8-22)20-17(18)21-14(10)23/h7H,2-6,8H2,1H3,(H3,18,20,21,23)
• InChIKey: RVWRCNAMMHYADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17104635
• LogD (pH = 7.4): 0.17415546
• Log P: 0.18224818
• 摩尔折射率: 91.8825 cm^3
• 极化性: 33.77333 Å^3
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.63
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 2