8-(6-aminopyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 508145
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)N)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1ncnc(c1)N
• InChI: InChI=1S/C19H25N7O/c1-14-8-22-15(9-21-14)10-26-12-19(5-3-18(26)27)4-2-6-25(11-19)17-7-16(20)23-13-24-17/h7-9,13H,2-6,10-12H2,1H3,(H2,20,23,24)
• InChIKey: XXHBZLGPCMVHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-aminopyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-aminopyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6-amino-4-pyrimidinyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4761703
• LogD (pH = 7.4): -0.15544605
• Log P: 0.060189545
• 摩尔折射率: 103.8545 cm^3
• 极化性: 38.56361 Å^3
• 极化表面积: 101.13 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.26
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3