2-(cyclopropylmethyl)-7-[1-(propan-2-yl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 726503
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1CN(C(C)C)CCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)23-8-3-4-15(11-23)20(26)24-9-7-16-17(12-24)21-18(22-19(16)25)10-14-5-6-14/h13-15H,3-12H2,1-2H3,(H,21,22,25)
• InChIKey: XAOBWVPYZTXOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[1-(propan-2-yl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-(1-isopropylpiperidine-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[(1-isopropyl-3-piperidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.051322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.509764
• LogD (pH = 7.4): -1.2715443
• Log P: 0.03531494
• 摩尔折射率: 102.05 cm^3
• 极化性: 39.085453 Å^3
• 极化表面积: 65.01 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: 2.11
• LOG S: -3.62
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4