N-cyclopropyl-2-(cyclopropylmethyl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 424135
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(Cc1nc[nH]c1)CC2)NC1CC1
• Canonical SMILES: c1[nH]cc(n1)CN1CCc2c(CC1)c(NC1CC1)nc(n2)CC1CC1
• InChI: InChI=1S/C19H26N6/c1-2-13(1)9-18-23-17-6-8-25(11-15-10-20-12-21-15)7-5-16(17)19(24-18)22-14-3-4-14/h10,12-14H,1-9,11H2,(H,20,21)(H,22,23,24)
• InChIKey: YNLIIYPXYDAMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(cyclopropylmethyl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclopropyl-2-(cyclopropylmethyl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopropyl-2-(cyclopropylmethyl)-7-(1H-imidazol-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.908644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45758682
• LogD (pH = 7.4): 1.5036443
• Log P: 2.093121
• 摩尔折射率: 100.1142 cm^3
• 极化性: 37.28547 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.62
• LOG S: -2.04
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6