2-(dimethylamino)-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: 682713
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(nc3c(c1)CCC3)OC)CC2)N(C)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H23N5O3/c1-23(2)19-21-15-10-24(8-7-12(15)16(25)22-19)18(26)13-9-11-5-4-6-14(11)20-17(13)27-3/h9H,4-8,10H2,1-3H3,(H,21,22,25)
• InChIKey: XOPHYKHRTODTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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: 9.006227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69985425
• LogD (pH = 7.4): 0.71210325
• Log P: 0.72183365
• 摩尔折射率: 101.9518 cm^3
• 极化性: 37.434486 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.93
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3