1-[(3-methoxyphenyl)methyl]-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 669464
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(N2CC(=O)N(Cc3cc(OC)ccc3)CC2)c2c(nc(n1)C)CNCC2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C20H25N5O2/c1-14-22-18-11-21-7-6-17(18)20(23-14)25-9-8-24(19(26)13-25)12-15-4-3-5-16(10-15)27-2/h3-5,10,21H,6-9,11-13H2,1-2H3
• InChIKey: PGNICUFXYBPKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.463945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6738039
• LogD (pH = 7.4): 1.0617692
• Log P: 1.6581964
• 摩尔折射率: 104.9312 cm^3
• 极化性: 39.48226 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.06
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4