1-[2-(cyclopropylmethyl)-7-(oxan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 382848
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(CC2)C1CCOCC1)N1CC=CC1
• Canonical SMILES: O1CCC(CC1)N1CCc2c(CC1)c(nc(n2)CC1CC1)N1CC=CC1
• InChI: InChI=1S/C21H30N4O/c1-2-10-25(9-1)21-18-5-11-24(17-7-13-26-14-8-17)12-6-19(18)22-20(23-21)15-16-3-4-16/h1-2,16-17H,3-15H2
• InChIKey: GGWWFBOXUYMQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylmethyl)-7-(oxan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-[2-(cyclopropylmethyl)-7-(oxan-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydropyrrole
• 别名: 2-(cyclopropylmethyl)-4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(tetrahydro-2H-pyran-4-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): -0.36212847
• LogD (pH = 7.4): 1.342094
• Log P: 2.8867106
• 摩尔折射率: 106.9177 cm^3
• 极化性: 39.807983 Å^3
• 极化表面积: 41.49 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: 3.85
• LOG S: -4.07
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4