2-phenyl-N-(piperidin-4-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 453972
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCC1CCNCC1
• Canonical SMILES: N1CCC(CC1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H25N5/c1-2-4-15(5-3-1)18-23-17-13-21-11-8-16(17)19(24-18)22-12-14-6-9-20-10-7-14/h1-5,14,20-21H,6-13H2,(H,22,23,24)
• InChIKey: NVLFNSATNCHIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(piperidin-4-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-phenyl-N-(piperidin-4-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-phenyl-N-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5612533
• LogD (pH = 7.4): -1.2624615
• Log P: 2.350565
• 摩尔折射率: 109.6505 cm^3
• 极化性: 38.065052 Å^3
• 极化表面积: 61.87 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: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -1.6
• 极化表面积: 61.87 Å^2
• 可自由旋转的化学键: 4