4-{4-[(3-hydroxypropyl)(methyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 597289
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)N(CCCO)C
• Canonical SMILES: OCCCN(c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C18H23N5O2/c1-23(9-2-10-24)18-14-7-8-20-11-15(14)21-17(22-18)13-5-3-12(4-6-13)16(19)25/h3-6,20,24H,2,7-11H2,1H3,(H2,19,25)
• InChIKey: IVWWKWAZZMYADA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.992718
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4493277
• LogD (pH = 7.4): 0.30597934
• Log P: 1.1006476
• 摩尔折射率: 109.147 cm^3
• 极化性: 37.008137 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.96
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6