3-(pyridin-3-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase编号: 526640
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCc1cnccc1)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CCCC1)CCc1cccnc1
• InChI: InChI=1S/C20H25N5O/c26-19(6-5-16-4-3-9-21-14-16)24-12-7-17-18(8-13-24)22-15-23-20(17)25-10-1-2-11-25/h3-4,9,14-15H,1-2,5-8,10-13H2
• InChIKey: FKXMKZZCXLNUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-3-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• 别名: 7-(3-pyridin-3-ylpropanoyl)-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6088781
• LogD (pH = 7.4): 1.7440132
• Log P: 1.7459346
• 摩尔折射率: 102.4721 cm^3
• 极化性: 38.37264 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.3
• LOG S: -1.57
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4