7-(cyclopropylmethyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 350740
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(onc1C)C)CNc1c2c(nc(n1)C)CCN(CC1CC1)CC2
• Canonical SMILES: Cc1nc(NCc2c(C)noc2C)c2c(n1)CCN(CC2)CC1CC1
• InChI: InChI=1S/C19H27N5O/c1-12-17(13(2)25-23-12)10-20-19-16-6-8-24(11-15-4-5-15)9-7-18(16)21-14(3)22-19/h15H,4-11H2,1-3H3,(H,20,21,22)
• InChIKey: SGJURZAEQKYEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(cyclopropylmethyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(cyclopropylmethyl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.373453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91271424
• LogD (pH = 7.4): 0.8297491
• Log P: 2.35123
• 摩尔折射率: 101.6213 cm^3
• 极化性: 37.029514 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.8
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5