N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-cyclopropylpyrimidin-4-amine

• ChemBase编号: 414009
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1c2c(cnc1CNc1cc(C3CC3)ncn1)CCC2
• Canonical SMILES: c1nc(NCc2ncc3c(n2)CCC3)cc(n1)C1CC1
• InChI: InChI=1S/C15H17N5/c1-2-11-7-16-15(20-12(11)3-1)8-17-14-6-13(10-4-5-10)18-9-19-14/h6-7,9-10H,1-5,8H2,(H,17,18,19)
• InChIKey: WMDLCWWKYRJDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-cyclopropylpyrimidin-4-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-cyclopropylpyrimidin-4-amine
• 别名: 6-cyclopropyl-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.740154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.856871
• LogD (pH = 7.4): 2.1964934
• Log P: 2.2032022
• 摩尔折射率: 78.4653 cm^3
• 极化性: 28.678051 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.64
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4