7-[4-(azepan-1-ylmethyl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 485161
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1ccc(CN3CCCCCC3)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-20-18-9-12-25(14-19(18)22-15-23-20)21(27)17-7-5-16(6-8-17)13-24-10-3-1-2-4-11-24/h5-8,15H,1-4,9-14H2,(H,22,23,26)
• InChIKey: LEFCCDCYPHTTGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(azepan-1-ylmethyl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[4-(azepan-1-ylmethyl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[4-(azepan-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.084049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8057535
• LogD (pH = 7.4): -0.4350598
• Log P: 0.8809834
• 摩尔折射率: 106.8017 cm^3
• 极化性: 39.972816 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.63
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3