7-(pyrazine-2-carbonyl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 407874
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1nccnc1)CC2)NC1CCSC1
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(CC1)ncnc2NC1CSCC1
• InChI: InChI=1S/C17H20N6OS/c24-17(15-9-18-4-5-19-15)23-6-1-13-14(2-7-23)20-11-21-16(13)22-12-3-8-25-10-12/h4-5,9,11-12H,1-3,6-8,10H2,(H,20,21,22)
• InChIKey: ZWWKQPDOTFBAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyrazine-2-carbonyl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(pyrazine-2-carbonyl)-N-(thiolan-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(pyrazin-2-ylcarbonyl)-N-(tetrahydro-3-thienyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.527384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0314132
• LogD (pH = 7.4): 0.08438827
• Log P: 0.085108295
• 摩尔折射率: 99.2567 cm^3
• 极化性: 36.67985 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 3