4-(3-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one

• ChemBase编号: 571857
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1c(nc2c(c1NCCCN1CC(=O)NCC1)CCNC2)c1cnccc1
• Canonical SMILES: O=C1NCCN(C1)CCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C19H25N7O/c27-17-13-26(10-8-22-17)9-2-6-23-19-15-4-7-21-12-16(15)24-18(25-19)14-3-1-5-20-11-14/h1,3,5,11,21H,2,4,6-10,12-13H2,(H,22,27)(H,23,24,25)
• InChIKey: IMSBDHHCTMHGQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913717
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.4776614
• LogD (pH = 7.4): -0.8953568
• Log P: -0.06944328
• 摩尔折射率: 116.2382 cm^3
• 极化性: 40.19355 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.88
• LOG S: -1.58
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6