2-cyclopropyl-7-(oxolane-3-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 636576
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(nc2c(c1NCC=C)CCN(C(=O)C1COCC1)CC2)C1CC1
• Canonical SMILES: C=CCNc1nc(nc2c1CCN(CC2)C(=O)C1COCC1)C1CC1
• InChI: InChI=1S/C19H26N4O2/c1-2-8-20-18-15-5-9-23(19(24)14-7-11-25-12-14)10-6-16(15)21-17(22-18)13-3-4-13/h2,13-14H,1,3-12H2,(H,20,21,22)
• InChIKey: WTLIWXGODTVASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-7-(oxolane-3-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-7-(oxolane-3-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-2-cyclopropyl-7-(tetrahydrofuran-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.024216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6487018
• LogD (pH = 7.4): 1.8375107
• Log P: 1.8405437
• 摩尔折射率: 98.7123 cm^3
• 极化性: 36.699875 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.06
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5