N-[2-(1H-pyrazol-1-yl)ethyl]-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 333901
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c12c(ncnc1CCN(Cc1cscc1)CC2)NCCn1nccc1
• Canonical SMILES: s1ccc(c1)CN1CCc2c(CC1)c(ncn2)NCCn1cccn1
• InChI: InChI=1S/C18H22N6S/c1-5-22-24(7-1)10-6-19-18-16-2-8-23(12-15-4-11-25-13-15)9-3-17(16)20-14-21-18/h1,4-5,7,11,13-14H,2-3,6,8-10,12H2,(H,19,20,21)
• InChIKey: NHEGOEPWVSJPBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.52006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73993206
• LogD (pH = 7.4): 1.0158472
• Log P: 2.151237
• 摩尔折射率: 113.9699 cm^3
• 极化性: 37.775932 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.55
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6