4-phenyl-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 357775
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(c2c(ncn1)CCNCC2)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C19H22N4/c1-2-4-15(5-3-1)16-8-12-23(13-9-16)19-17-6-10-20-11-7-18(17)21-14-22-19/h1-5,8,14,20H,6-7,9-13H2
• InChIKey: AQOUWAVCAWYXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,6-dihydro-2H-pyridine
• 别名: 4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3513075
• LogD (pH = 7.4): 0.7519206
• Log P: 2.8292093
• 摩尔折射率: 95.6808 cm^3
• 极化性: 35.60549 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.19
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2