1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1,4-diazepan-5-one

• ChemBase编号: 430783
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c24-16-7-10-23(11-9-20-16)18-14-6-8-19-12-15(14)21-17(22-18)13-4-2-1-3-5-13/h1-5,19H,6-12H2,(H,20,24)
• InChIKey: OUOCMYPAQIBIOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.298076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6241861
• LogD (pH = 7.4): 1.1312023
• Log P: 1.9269727
• 摩尔折射率: 104.4448 cm^3
• 极化性: 35.875652 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.15
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2