2-(cyclopropylmethyl)-7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 770022
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(CC1(O)CNCCOC1)CC2
• Canonical SMILES: O=c1[nH]c(CC2CC2)nc2c1CCN(C2)CC1(O)CNCCOC1
• InChI: InChI=1S/C17H26N4O3/c22-16-13-3-5-21(10-17(23)9-18-4-6-24-11-17)8-14(13)19-15(20-16)7-12-1-2-12/h12,18,23H,1-11H2,(H,19,20,22)
• InChIKey: KJXQENOGHYVNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.501869
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.7997713
• LogD (pH = 7.4): -2.8377793
• Log P: -1.617757
• 摩尔折射率: 90.6901 cm^3
• 极化性: 35.211502 Å^3
• 极化表面积: 86.19 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: 6
• 质子供体: 3
• Log P: 0.35
• LOG S: -2.94
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4