1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 827210
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(n2c(nn1)cccc2)C1CN(c2c3c(ncn2)CCNCC3)CCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H23N7/c1-2-11-26-17(5-1)23-24-18(26)14-4-3-10-25(12-14)19-15-6-8-20-9-7-16(15)21-13-22-19/h1-2,5,11,13-14,20H,3-4,6-10,12H2
• InChIKey: OKLSWYJQUKUNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 4-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-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: 1
• LogD (pH = 5.5): -2.138458
• LogD (pH = 7.4): -1.0347732
• Log P: 1.0434852
• 摩尔折射率: 104.3767 cm^3
• 极化性: 37.75467 Å^3
• 极化表面积: 71.24 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.46
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 2