2-[2-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyrazine

• ChemBase编号: 839119
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(c2c(nc1C1CC1)CCN(c1nccnc1)CC2)N1CC=CC1
• Canonical SMILES: c1cnc(cn1)N1CCc2c(CC1)nc(nc2N1CC=CC1)C1CC1
• InChI: InChI=1S/C19H22N6/c1-2-10-25(9-1)19-15-5-11-24(17-13-20-7-8-21-17)12-6-16(15)22-18(23-19)14-3-4-14/h1-2,7-8,13-14H,3-6,9-12H2
• InChIKey: YCCHQTBRSUUGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyrazine
• IUPAC传统名: 2-[2-cyclopropyl-4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyrazine
• 别名: 2-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4453645
• LogD (pH = 7.4): 2.9247022
• Log P: 2.9360776
• 摩尔折射率: 100.3653 cm^3
• 极化性: 36.21141 Å^3
• 极化表面积: 58.04 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: 0
• Log P: 1.57
• LOG S: -2.98
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3