1-[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidine

• ChemBase编号: 717125
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(c2c(nc(n1)CC1CC1)CCNCC2)N1CCC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)CC1CC1)N1CCC1
• InChI: InChI=1S/C15H22N4/c1-8-19(9-1)15-12-4-6-16-7-5-13(12)17-14(18-15)10-11-2-3-11/h11,16H,1-10H2
• InChIKey: NZXHIFMFJWPBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidine
• IUPAC传统名: 1-[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidine
• 别名: 4-azetidin-1-yl-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2335029
• LogD (pH = 7.4): -0.025505483
• Log P: 2.0955408
• 摩尔折射率: 77.6943 cm^3
• 极化性: 29.035612 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.82
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3