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

• ChemBase编号: 736282
• 分子式: C18H29N5S
• 平均质量: 347.52136
• 单一同位素质量: 347.21436695
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)C2CCSCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H29N5S/c1-14-20-17-3-7-19-6-2-16(17)18(21-14)23-10-8-22(9-11-23)15-4-12-24-13-5-15/h15,19H,2-13H2,1H3
• InChIKey: VQZRNIHSMFRGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thian-4-yl)piperazine
• 别名: 2-methyl-4-[4-(tetrahydro-2H-thiopyran-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0682077
• LogD (pH = 7.4): -1.0830337
• Log P: 1.926901
• 摩尔折射率: 103.3268 cm^3
• 极化性: 39.15042 Å^3
• 极化表面积: 44.29 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: 1.01
• LOG S: -1.59
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2