1-(2,6-dimethylpyridin-4-yl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase编号: 401418
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H26N6/c1-14-11-16(12-15(2)23-14)24-7-9-25(10-8-24)19-17-3-5-20-6-4-18(17)21-13-22-19/h11-13,20H,3-10H2,1-2H3
• InChIKey: RNKHDDRZBPQBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazin-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): -3.6399724
• LogD (pH = 7.4): -2.2376175
• Log P: 1.4522665
• 摩尔折射率: 101.7739 cm^3
• 极化性: 37.679317 Å^3
• 极化表面积: 57.18 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.61
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2