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

• ChemBase编号: 496264
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: n1nccn1CCNc1c2c(ncn1)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)CN1CCc2c(CC1)ncnc2NCCn1nncc1
• InChI: InChI=1S/C19H27N7/c1-2-4-16(5-3-1)14-25-10-6-17-18(7-11-25)21-15-22-19(17)20-8-12-26-13-9-23-24-26/h1-2,9,13,15-16H,3-8,10-12,14H2,(H,20,21,22)
• InChIKey: VHXCUUGXCMAODQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.515665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3704935
• LogD (pH = 7.4): -0.0696981
• Log P: 2.0178077
• 摩尔折射率: 117.4701 cm^3
• 极化性: 38.731796 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.98
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6