1-[2-methyl-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol

• ChemBase编号: 390933
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1sccc1)CC2)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc(C)nc2c1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C19H26N4OS/c1-14-20-18-7-10-22(13-16-5-3-11-25-16)9-6-17(18)19(21-14)23-8-2-4-15(24)12-23/h3,5,11,15,24H,2,4,6-10,12-13H2,1H3
• InChIKey: HZCVMAMJRIGAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-methyl-7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• 别名: 1-[2-methyl-7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.016044464
• LogD (pH = 7.4): 1.7850974
• Log P: 3.0780382
• 摩尔折射率: 103.1243 cm^3
• 极化性: 38.635036 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 1.36
• LOG S: -1.97
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3